2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one

C21H20N4O3 — CID 135556436

IUPAC2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CCCN1c1ccc(OC)cc1
InChIInChI=1S/C21H20N4O3/c1-28-14-10-8-13(9-11-14)25-12-4-7-17(26)18(19(25)22)20-23-16-6-3-2-5-15(16)21(27)24-20/h2-3,5-6,8-11,22,26H,4,7,12H2,1H3,(H,23,24,27)/b22-19-
InChIKeyQYEZAWRYJGFQBC-QOCHGBHMSA-N
MW376.42 g/mol
LogP3.48
Rot. Bonds3

About 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one

2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one (PubChem CID 135556436) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
PubChem CID135556436
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CCCN1c1ccc(OC)cc1
InChIInChI=1S/C21H20N4O3/c1-28-14-10-8-13(9-11-14)25-12-4-7-17(26)18(19(25)22)20-23-16-6-3-2-5-15(16)21(27)24-20/h2-3,5-6,8-11,22,26H,4,7,12H2,1H3,(H,23,24,27)/b22-19-
InChIKeyQYEZAWRYJGFQBC-QOCHGBHMSA-N
XLogP3.48
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424159
2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135816325
2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135816322
2-(1-benzyl-4-hydroxy-6-imino-2,3-dihydropyridin-5-yl)-3H-quinazolin-4-one
CID 135579999
N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
CID 135507114
6-bromo-2-[3-hydroxy-5-imino-1-(2-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424158
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 137306620
6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135420573
6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496616

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one (CID 135556436) is 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CCCN1c1ccc(OC)cc1.
What is the InChIKey of 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one?
The InChIKey is QYEZAWRYJGFQBC-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-28-14-10-8-13(9-11-14)25-12-4-7-17(26)18(19(25)22)20-23-16-6-3-2-5-15(16)21(27)24-20/h2-3,5-6,8-11,22,26H,4,7,12H2,1H3,(H,23,24,27)/b22-19-.
What are the key properties of 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one?
2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one has a molecular weight of 376.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135556436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).