(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C127H107FN14O4 — CID 160797634

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)nc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C33H29N3O.C32H26FN3O.C32H27N3O.C30H25N5O/c1-21-10-12-25(13-11-21)30-27-18-19-28-22(2)31(37)29(34-4)20-33(28,3)32(27)36(35-30)26-16-14-24(15-17-26)23-8-6-5-7-9-23;1-20-26-18-17-25-29(24-11-7-8-12-27(24)33)35-36(31(25)32(26,2)19-28(34-3)30(20)37)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-21-27-19-18-26-29(24-12-8-5-9-13-24)34-35(31(26)32(27,2)20-28(33-3)30(21)36)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-19-23-14-13-22-27(25-11-7-8-16-32-25)34-35(29(22)30(23,2)17-26(31-3)28(19)36)21-12-15-24(33-18-21)20-9-5-4-6-10-20/h5-17,20,22,28H,18-19H2,1-3H3;4-16,19-20,26H,17-18H2,1-2H3;4-17,20-21,27H,18-19H2,1-2H3;4-12,15-19,23H,13-14H2,1-2H3/t22-,28-,33-;20-,26-,32-;21-,27-,32-;19-,23-,30-/m1111/s1
InChIKeySCQLYCHFZMBTFZ-BJCLGKNYSA-N
MW1912.34 g/mol
LogP27.43
Rot. Bonds12

About (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 160797634) has the molecular formula C127H107FN14O4 and a molecular weight of 1912.34 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID160797634
Molecular FormulaC127H107FN14O4
Molecular Weight1912.34 g/mol
Exact Mass1910.86
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)nc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C33H29N3O.C32H26FN3O.C32H27N3O.C30H25N5O/c1-21-10-12-25(13-11-21)30-27-18-19-28-22(2)31(37)29(34-4)20-33(28,3)32(27)36(35-30)26-16-14-24(15-17-26)23-8-6-5-7-9-23;1-20-26-18-17-25-29(24-11-7-8-12-27(24)33)35-36(31(25)32(26,2)19-28(34-3)30(20)37)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-21-27-19-18-26-29(24-12-8-5-9-13-24)34-35(31(26)32(27,2)20-28(33-3)30(21)36)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-19-23-14-13-22-27(25-11-7-8-16-32-25)34-35(29(22)30(23,2)17-26(31-3)28(19)36)21-12-15-24(33-18-21)20-9-5-4-6-10-20/h5-17,20,22,28H,18-19H2,1-3H3;4-16,19-20,26H,17-18H2,1-2H3;4-17,20-21,27H,18-19H2,1-2H3;4-12,15-19,23H,13-14H2,1-2H3/t22-,28-,33-;20-,26-,32-;21-,27-,32-;19-,23-,30-/m1111/s1
InChIKeySCQLYCHFZMBTFZ-BJCLGKNYSA-N
XLogP27.43
TPSA182.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.34
LogP ≤ 527.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-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-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 160797634) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)nc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is SCQLYCHFZMBTFZ-BJCLGKNYSA-N. The full InChI is InChI=1S/C33H29N3O.C32H26FN3O.C32H27N3O.C30H25N5O/c1-21-10-12-25(13-11-21)30-27-18-19-28-22(2)31(37)29(34-4)20-33(28,3)32(27)36(35-30)26-16-14-24(15-17-26)23-8-6-5-7-9-23;1-20-26-18-17-25-29(24-11-7-8-12-27(24)33)35-36(31(25)32(26,2)19-28(34-3)30(20)37)23-15-13-22(14-16-23)21-9-5-4-6-10-21;1-21-27-19-18-26-29(24-12-8-5-9-13-24)34-35(31(26)32(27,2)20-28(33-3)30(21)36)25-16-14-23(15-17-25)22-10-6-4-7-11-22;1-19-23-14-13-22-27(25-11-7-8-16-32-25)34-35(29(22)30(23,2)17-26(31-3)28(19)36)21-12-15-24(33-18-21)20-9-5-4-6-10-20/h5-17,20,22,28H,18-19H2,1-3H3;4-16,19-20,26H,17-18H2,1-2H3;4-17,20-21,27H,18-19H2,1-2H3;4-12,15-19,23H,13-14H2,1-2H3/t22-,28-,33-;20-,26-,32-;21-,27-,32-;19-,23-,30-/m1111/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1912.34 g/mol, XLogP of 27.43, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(6-phenyl-3-pyridinyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 160797634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).