[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

C28H33ClN4O3 — CID 123308701

IUPAC[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)C2)c1
InChIInChI=1S/C28H33ClN4O3/c1-19(2)18-36-25-9-5-7-22(15-25)27(34)32-12-13-33(20(3)17-32)28(35)26-30-11-10-23(16-31-26)21-6-4-8-24(29)14-21/h4-9,14-16,19-20H,10-13,17-18H2,1-3H3,(H,30,31)
InChIKeyGYTWQSAXQBXYEK-UHFFFAOYSA-N
MW509.05 g/mol
LogP4.48
Rot. Bonds6

About [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (PubChem CID 123308701) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
PubChem CID123308701
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)C2)c1
InChIInChI=1S/C28H33ClN4O3/c1-19(2)18-36-25-9-5-7-22(15-25)27(34)32-12-13-33(20(3)17-32)28(35)26-30-11-10-23(16-31-26)21-6-4-8-24(29)14-21/h4-9,14-16,19-20H,10-13,17-18H2,1-3H3,(H,30,31)
InChIKeyGYTWQSAXQBXYEK-UHFFFAOYSA-N
XLogP4.48
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-prop-2-ynoxyphenyl)methanone
CID 123158041
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 123907985
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 123327542
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-cyclopropyl-2-pyridinyl)methanone
CID 123801412
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
CID 123316714
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
(2-methylpiperazin-1-yl)-[3-(2-methylpropoxy)phenyl]methanone;hydrochloride
CID 119471460
[2-(4-chlorophenyl)morpholin-4-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 55982427
4-[3-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238893
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (CID 123308701) is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is CC(C)COc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)C2)c1.
What is the InChIKey of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The InChIKey is GYTWQSAXQBXYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-19(2)18-36-25-9-5-7-22(15-25)27(34)32-12-13-33(20(3)17-32)28(35)26-30-11-10-23(16-31-26)21-6-4-8-24(29)14-21/h4-9,14-16,19-20H,10-13,17-18H2,1-3H3,(H,30,31).
What are the key properties of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone has a molecular weight of 509.05 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 123308701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).