(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C31H28FN3O — CID 135131608

IUPAC(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc(-c5ccccc5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H28FN3O/c1-19-24-13-12-23-28(22-10-6-7-11-25(22)32)34-30(35-29(23)31(24,2)16-14-27(19)36)21-15-17-33-26(18-21)20-8-4-3-5-9-20/h3-11,15,17-19,24H,12-14,16H2,1-2H3/t19-,24-,31-/m1/s1
InChIKeyBYXZYSINKCUXOG-NFRYOZPQSA-N
MW477.58 g/mol
LogP6.83
Rot. Bonds3

About (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 135131608) has the molecular formula C31H28FN3O and a molecular weight of 477.58 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID135131608
Molecular FormulaC31H28FN3O
Molecular Weight477.58 g/mol
Exact Mass477.22
IUPAC Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc(-c5ccccc5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H28FN3O/c1-19-24-13-12-23-28(22-10-6-7-11-25(22)32)34-30(35-29(23)31(24,2)16-14-27(19)36)21-15-17-33-26(18-21)20-8-4-3-5-9-20/h3-11,15,17-19,24H,12-14,16H2,1-2H3/t19-,24-,31-/m1/s1
InChIKeyBYXZYSINKCUXOG-NFRYOZPQSA-N
XLogP6.83
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one with MolForge

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Related Compounds

(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131271
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131859
3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135132114
(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 153485451
(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485658
(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 146539779
(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 153485567
(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
CID 135131437
(6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 167052672
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502866
ethyl 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate
CID 135131786

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 135131608) is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is C[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc(-c5ccccc5)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is BYXZYSINKCUXOG-NFRYOZPQSA-N. The full InChI is InChI=1S/C31H28FN3O/c1-19-24-13-12-23-28(22-10-6-7-11-25(22)32)34-30(35-29(23)31(24,2)16-14-27(19)36)21-15-17-33-26(18-21)20-8-4-3-5-9-20/h3-11,15,17-19,24H,12-14,16H2,1-2H3/t19-,24-,31-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 477.58 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 135131608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).