(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione

C19H20N2O3 — CID 118291605

IUPAC(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3[nH]c(=O)[nH]c(=O)c3CC[C@@H]12
InChIInChI=1S/C19H20N2O3/c1-11-14-8-7-13-16(20-18(24)21-17(13)23)19(14,10-9-15(11)22)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3,(H2,20,21,23,24)/t11-,14-,19+/m0/s1
InChIKeyOTFFFMTXDDQPRS-NXPJVHOHSA-N
MW324.38 g/mol
LogP1.91
Rot. Bonds1

About (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione

(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione (PubChem CID 118291605) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione.

Molecular Properties

Compound Name(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione
PubChem CID118291605
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3[nH]c(=O)[nH]c(=O)c3CC[C@@H]12
InChIInChI=1S/C19H20N2O3/c1-11-14-8-7-13-16(20-18(24)21-17(13)23)19(14,10-9-15(11)22)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3,(H2,20,21,23,24)/t11-,14-,19+/m0/s1
InChIKeyOTFFFMTXDDQPRS-NXPJVHOHSA-N
XLogP1.91
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione with MolForge

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Related Compounds

(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
CID 118291116
7-methyl-2,10a-diphenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291702
(6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291184
(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 118291989
(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291755
7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
CID 137010120
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
CID 137010131
(6'aS,7'S,10'aS)-2'-anilino-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
CID 137010113
6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
CID 118291249
6,7-dimethyl-7-phenyl-1,5-dihydropyrrolo[3,4-d]pyrimidine-2,4-dione
CID 83855394
(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
CID 22843247
(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257576

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione?
The IUPAC name of (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione (CID 118291605) is (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione.
What is the SMILES notation for (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione?
The canonical SMILES for (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione is C[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3[nH]c(=O)[nH]c(=O)c3CC[C@@H]12.
What is the InChIKey of (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione?
The InChIKey is OTFFFMTXDDQPRS-NXPJVHOHSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-11-14-8-7-13-16(20-18(24)21-17(13)23)19(14,10-9-15(11)22)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3,(H2,20,21,23,24)/t11-,14-,19+/m0/s1.
What are the key properties of (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione?
(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione has a molecular weight of 324.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione is sourced from PubChem (CID 118291605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).