(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C120H98F3N19O4 — CID 161035044

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H25FN4O.C30H24FN5O.C30H26N6O.C29H23FN4O/c1-19-26-14-13-25-28(21-7-5-4-6-8-21)35-36(30(25)31(26,2)16-27(33-3)29(19)37)24-11-9-20(10-12-24)22-15-23(32)18-34-17-22;1-18-25-11-10-24-27(20-5-4-12-33-15-20)35-36(29(24)30(25,2)14-26(32-3)28(18)37)23-8-6-19(7-9-23)21-13-22(31)17-34-16-21;1-18-14-22(17-33-34-18)20-7-9-23(10-8-20)36-29-24(27(35-36)21-6-5-13-32-16-21)11-12-25-19(2)28(37)26(31-4)15-30(25,29)3;1-17-22-12-11-21-26(18-7-6-8-19(30)15-18)33-34(25-13-14-32-23-10-5-4-9-20(23)25)28(21)29(22,2)16-24(31-3)27(17)35/h4-12,15-19,26H,13-14H2,1-2H3;4-9,12-18,25H,10-11H2,1-2H3;5-10,13-17,19,25H,11-12H2,1-3H3;4-10,13-17,22H,11-12H2,1-2H3/t19-,26-,31-;18-,25-,30-;19-,25-,30-;17-,22-,29-/m1111/s1
InChIKeyUADGQOXWTBDQGD-MFHXWHFQSA-N
MW1927.23 g/mol
LogP24.17
Rot. Bonds11

About (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 161035044) has the molecular formula C120H98F3N19O4 and a molecular weight of 1927.23 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID161035044
Molecular FormulaC120H98F3N19O4
Molecular Weight1927.23 g/mol
Exact Mass1925.80
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H25FN4O.C30H24FN5O.C30H26N6O.C29H23FN4O/c1-19-26-14-13-25-28(21-7-5-4-6-8-21)35-36(30(25)31(26,2)16-27(33-3)29(19)37)24-11-9-20(10-12-24)22-15-23(32)18-34-17-22;1-18-25-11-10-24-27(20-5-4-12-33-15-20)35-36(29(24)30(25,2)14-26(32-3)28(18)37)23-8-6-19(7-9-23)21-13-22(31)17-34-16-21;1-18-14-22(17-33-34-18)20-7-9-23(10-8-20)36-29-24(27(35-36)21-6-5-13-32-16-21)11-12-25-19(2)28(37)26(31-4)15-30(25,29)3;1-17-22-12-11-21-26(18-7-6-8-19(30)15-18)33-34(25-13-14-32-23-10-5-4-9-20(23)25)28(21)29(22,2)16-24(31-3)27(17)35/h4-12,15-19,26H,13-14H2,1-2H3;4-9,12-18,25H,10-11H2,1-2H3;5-10,13-17,19,25H,11-12H2,1-3H3;4-10,13-17,22H,11-12H2,1-2H3/t19-,26-,31-;18-,25-,30-;19-,25-,30-;17-,22-,29-/m1111/s1
InChIKeyUADGQOXWTBDQGD-MFHXWHFQSA-N
XLogP24.17
TPSA247.23 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.23
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 161035044) is (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccc(F)c4)nn3-c3ccnc4ccccc34)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is UADGQOXWTBDQGD-MFHXWHFQSA-N. The full InChI is InChI=1S/C31H25FN4O.C30H24FN5O.C30H26N6O.C29H23FN4O/c1-19-26-14-13-25-28(21-7-5-4-6-8-21)35-36(30(25)31(26,2)16-27(33-3)29(19)37)24-11-9-20(10-12-24)22-15-23(32)18-34-17-22;1-18-25-11-10-24-27(20-5-4-12-33-15-20)35-36(29(24)30(25,2)14-26(32-3)28(18)37)23-8-6-19(7-9-23)21-13-22(31)17-34-16-21;1-18-14-22(17-33-34-18)20-7-9-23(10-8-20)36-29-24(27(35-36)21-6-5-13-32-16-21)11-12-25-19(2)28(37)26(31-4)15-30(25,29)3;1-17-22-12-11-21-26(18-7-6-8-19(30)15-18)33-34(25-13-14-32-23-10-5-4-9-20(23)25)28(21)29(22,2)16-24(31-3)27(17)35/h4-12,15-19,26H,13-14H2,1-2H3;4-9,12-18,25H,10-11H2,1-2H3;5-10,13-17,19,25H,11-12H2,1-3H3;4-10,13-17,22H,11-12H2,1-2H3/t19-,26-,31-;18-,25-,30-;19-,25-,30-;17-,22-,29-/m1111/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1927.23 g/mol, XLogP of 24.17, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 161035044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).