(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C119H106FN17O5 — CID 158274005

IUPAC(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)ncn4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C32H28N4O.C29H28N4O2.C26H22FN5O/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3;1-14-11-20(30-13-29-14)25-31-22(16-7-5-6-8-19(16)27)17-9-10-18-15(2)23(33)21(28-4)12-26(18,3)24(17)32-25/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3;5-8,11-13,15,18H,9-10H2,1-3H3/t2*20-,25-,32-;17-,22-,29-;15-,18-,26-/m1111/s1
InChIKeyGJJQSHHZGGDPBQ-SFLGVSQOSA-N
MW1873.27 g/mol
LogP24.30
Rot. Bonds9

About (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 158274005) has the molecular formula C119H106FN17O5 and a molecular weight of 1873.27 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID158274005
Molecular FormulaC119H106FN17O5
Molecular Weight1873.27 g/mol
Exact Mass1871.85
IUPAC Name(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)ncn4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C32H28N4O.C29H28N4O2.C26H22FN5O/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3;1-14-11-20(30-13-29-14)25-31-22(16-7-5-6-8-19(16)27)17-9-10-18-15(2)23(33)21(28-4)12-26(18,3)24(17)32-25/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3;5-8,11-13,15,18H,9-10H2,1-3H3/t2*20-,25-,32-;17-,22-,29-;15-,18-,26-/m1111/s1
InChIKeyGJJQSHHZGGDPBQ-SFLGVSQOSA-N
XLogP24.30
TPSA262.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.27
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 158274005) is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)ncn4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is GJJQSHHZGGDPBQ-SFLGVSQOSA-N. The full InChI is InChI=1S/2C32H28N4O.C29H28N4O2.C26H22FN5O/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3;1-14-11-20(30-13-29-14)25-31-22(16-7-5-6-8-19(16)27)17-9-10-18-15(2)23(33)21(28-4)12-26(18,3)24(17)32-25/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3;5-8,11-13,15,18H,9-10H2,1-3H3/t2*20-,25-,32-;17-,22-,29-;15-,18-,26-/m1111/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1873.27 g/mol, XLogP of 24.30, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158274005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).