(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile

C30H25FN6O — CID 153375640

IUPAC(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@]12C
InChIInChI=1S/C30H25FN6O/c1-18-27(38)21(14-32)13-30(3)28-24(8-10-29(18,30)2)26(25-9-11-33-17-35-25)36-37(28)23-6-4-19(5-7-23)20-12-22(31)16-34-15-20/h4-7,9,11-13,15-18H,8,10H2,1-3H3/t18-,29+,30-/m0/s1
InChIKeyQBNDPMPVBMLOKU-DLEIAVHDSA-N
MW504.57 g/mol
LogP5.41
Rot. Bonds3

About (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 153375640) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID153375640
Molecular FormulaC30H25FN6O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@]12C
InChIInChI=1S/C30H25FN6O/c1-18-27(38)21(14-32)13-30(3)28-24(8-10-29(18,30)2)26(25-9-11-33-17-35-25)36-37(28)23-6-4-19(5-7-23)20-12-22(31)16-34-15-20/h4-7,9,11-13,15-18H,8,10H2,1-3H3/t18-,29+,30-/m0/s1
InChIKeyQBNDPMPVBMLOKU-DLEIAVHDSA-N
XLogP5.41
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(5aR,6R,9aS)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131546
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131792
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-dipyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131939
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131962
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aR)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132157
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378233

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 153375640) is (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@]12C.
What is the InChIKey of (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is QBNDPMPVBMLOKU-DLEIAVHDSA-N. The full InChI is InChI=1S/C30H25FN6O/c1-18-27(38)21(14-32)13-30(3)28-24(8-10-29(18,30)2)26(25-9-11-33-17-35-25)36-37(28)23-6-4-19(5-7-23)20-12-22(31)16-34-15-20/h4-7,9,11-13,15-18H,8,10H2,1-3H3/t18-,29+,30-/m0/s1.
What are the key properties of (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 504.57 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).