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

C120H101F3N18O5 — CID 159155376

IUPAC(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H24F2N4O.2C30H25N5O.C29H27FN4O2/c1-17-23-13-12-21-27(20-9-4-6-10-24(20)33)36-30(37-29(21)31(23,2)15-26(34-3)28(17)38)22-14-18(16-32)35-25-11-7-5-8-19(22)25;1-17-8-7-9-19(14-17)25-21-12-13-22-18(2)27(36)24(31-4)15-30(22,3)28(21)35-29(34-25)26-20-10-5-6-11-23(20)32-16-33-26;1-17-9-11-19(12-10-17)25-21-13-14-22-18(2)27(36)24(31-4)15-30(22,3)28(21)35-29(34-25)26-20-7-5-6-8-23(20)32-16-33-26;1-16-21-12-11-20-26(29(21,2)15-23(31-3)25(16)35)33-27(34-28(20)36-17-7-4-5-8-17)19-13-14-32-24-18(19)9-6-10-22(24)30/h4-11,14-15,17,23H,12-13,16H2,1-2H3;5-11,14-16,18,22H,12-13H2,1-3H3;5-12,15-16,18,22H,13-14H2,1-3H3;6,9-10,13-17,21H,4-5,7-8,11-12H2,1-2H3/t17-,23-,31-;2*18-,22-,30-;16-,21-,29-/m1111/s1
InChIKeyKJVCYMNAYKUDAK-PEPPKFNKSA-N
MW1932.24 g/mol
LogP24.61
Rot. Bonds10

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

(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 159155376) has the molecular formula C120H101F3N18O5 and a molecular weight of 1932.24 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID159155376
Molecular FormulaC120H101F3N18O5
Molecular Weight1932.24 g/mol
Exact Mass1930.82
IUPAC Name(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H24F2N4O.2C30H25N5O.C29H27FN4O2/c1-17-23-13-12-21-27(20-9-4-6-10-24(20)33)36-30(37-29(21)31(23,2)15-26(34-3)28(17)38)22-14-18(16-32)35-25-11-7-5-8-19(22)25;1-17-8-7-9-19(14-17)25-21-12-13-22-18(2)27(36)24(31-4)15-30(22,3)28(21)35-29(34-25)26-20-10-5-6-11-23(20)32-16-33-26;1-17-9-11-19(12-10-17)25-21-13-14-22-18(2)27(36)24(31-4)15-30(22,3)28(21)35-29(34-25)26-20-7-5-6-8-23(20)32-16-33-26;1-16-21-12-11-20-26(29(21,2)15-23(31-3)25(16)35)33-27(34-28(20)36-17-7-4-5-8-17)19-13-14-32-24-18(19)9-6-10-22(24)30/h4-11,14-15,17,23H,12-13,16H2,1-2H3;5-11,14-16,18,22H,12-13H2,1-3H3;5-12,15-16,18,22H,13-14H2,1-3H3;6,9-10,13-17,21H,4-5,7-8,11-12H2,1-2H3/t17-,23-,31-;2*18-,22-,30-;16-,21-,29-/m1111/s1
InChIKeyKJVCYMNAYKUDAK-PEPPKFNKSA-N
XLogP24.61
TPSA275.41 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001932.24
LogP ≤ 524.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-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-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 159155376) is (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is KJVCYMNAYKUDAK-PEPPKFNKSA-N. The full InChI is InChI=1S/C31H24F2N4O.2C30H25N5O.C29H27FN4O2/c1-17-23-13-12-21-27(20-9-4-6-10-24(20)33)36-30(37-29(21)31(23,2)15-26(34-3)28(17)38)22-14-18(16-32)35-25-11-7-5-8-19(22)25;1-17-8-7-9-19(14-17)25-21-12-13-22-18(2)27(36)24(31-4)15-30(22,3)28(21)35-29(34-25)26-20-10-5-6-11-23(20)32-16-33-26;1-17-9-11-19(12-10-17)25-21-13-14-22-18(2)27(36)24(31-4)15-30(22,3)28(21)35-29(34-25)26-20-7-5-6-8-23(20)32-16-33-26;1-16-21-12-11-20-26(29(21,2)15-23(31-3)25(16)35)33-27(34-28(20)36-17-7-4-5-8-17)19-13-14-32-24-18(19)9-6-10-22(24)30/h4-11,14-15,17,23H,12-13,16H2,1-2H3;5-11,14-16,18,22H,12-13H2,1-3H3;5-12,15-16,18,22H,13-14H2,1-3H3;6,9-10,13-17,21H,4-5,7-8,11-12H2,1-2H3/t17-,23-,31-;2*18-,22-,30-;16-,21-,29-/m1111/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1932.24 g/mol, XLogP of 24.61, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 159155376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).