7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C22H24ClN3O — CID 136633935

IUPAC7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(CC2=CC=C(Cl)CC2)nc2c1CCN(Cc1ccccc1)CC2
InChIInChI=1S/C22H24ClN3O/c23-18-8-6-16(7-9-18)14-21-24-20-11-13-26(12-10-19(20)22(27)25-21)15-17-4-2-1-3-5-17/h1-6,8H,7,9-15H2,(H,24,25,27)
InChIKeyKEHRQQULIMBYII-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.76
Rot. Bonds4

About 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136633935) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136633935
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(CC2=CC=C(Cl)CC2)nc2c1CCN(Cc1ccccc1)CC2
InChIInChI=1S/C22H24ClN3O/c23-18-8-6-16(7-9-18)14-21-24-20-11-13-26(12-10-19(20)22(27)25-21)15-17-4-2-1-3-5-17/h1-6,8H,7,9-15H2,(H,24,25,27)
InChIKeyKEHRQQULIMBYII-UHFFFAOYSA-N
XLogP3.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
7-benzyl-2-(methoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135997459
2-benzyl-6-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136813207
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211
6-[(1-benzylpyrazol-4-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943728
7-[(3-benzylimidazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136663596
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665464
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609
2-amino-6-[(4-phenoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920066

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136633935) is 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(CC2=CC=C(Cl)CC2)nc2c1CCN(Cc1ccccc1)CC2.
What is the InChIKey of 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is KEHRQQULIMBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c23-18-8-6-16(7-9-18)14-21-24-20-11-13-26(12-10-19(20)22(27)25-21)15-17-4-2-1-3-5-17/h1-6,8H,7,9-15H2,(H,24,25,27).
What are the key properties of 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 381.91 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136633935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).