(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one

C24H24N4O3 — CID 7356874

IUPAC(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCOc1ccccc1[C@@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H24N4O3/c1-24(2)12-16-20(17(29)13-24)21(14-8-4-6-10-18(14)30-3)27-22(25-16)28-23-26-15-9-5-7-11-19(15)31-23/h4-11,21H,12-13H2,1-3H3,(H2,25,26,27,28)/t21-/m0/s1
InChIKeyRLSLGXJZLLZCSF-NRFANRHFSA-N
MW416.48 g/mol
LogP4.59
Rot. Bonds3

About (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one

(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 7356874) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID7356874
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCOc1ccccc1[C@@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H24N4O3/c1-24(2)12-16-20(17(29)13-24)21(14-8-4-6-10-18(14)30-3)27-22(25-16)28-23-26-15-9-5-7-11-19(15)31-23/h4-11,21H,12-13H2,1-3H3,(H2,25,26,27,28)/t21-/m0/s1
InChIKeyRLSLGXJZLLZCSF-NRFANRHFSA-N
XLogP4.59
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one with MolForge

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Related Compounds

(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-methylphenyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 7368974
2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926030
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7227997
2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4897010
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine
CID 156898676
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 156898971
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one
CID 71660759
(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7660435
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 7064776

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one (CID 7356874) is (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one is COc1ccccc1[C@@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is RLSLGXJZLLZCSF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2)12-16-20(17(29)13-24)21(14-8-4-6-10-18(14)30-3)27-22(25-16)28-23-26-15-9-5-7-11-19(15)31-23/h4-11,21H,12-13H2,1-3H3,(H2,25,26,27,28)/t21-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 416.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 7356874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).