(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone

C26H28Cl2N4O2 — CID 123327542

IUPAC(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)ccc1Cl
InChIInChI=1S/C26H28Cl2N4O2/c1-17-13-19(7-8-22(17)28)24(33)31-11-12-32(26(2,3)16-31)25(34)23-29-10-9-20(15-30-23)18-5-4-6-21(27)14-18/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,30)
InChIKeyYUUJIQBKBXMYHQ-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.80
Rot. Bonds3

About (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone

(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone (PubChem CID 123327542) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
PubChem CID123327542
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)ccc1Cl
InChIInChI=1S/C26H28Cl2N4O2/c1-17-13-19(7-8-22(17)28)24(33)31-11-12-32(26(2,3)16-31)25(34)23-29-10-9-20(15-30-23)18-5-4-6-21(27)14-18/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,30)
InChIKeyYUUJIQBKBXMYHQ-UHFFFAOYSA-N
XLogP4.80
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3-methoxyphenyl)phenyl]methanone
CID 123907985
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
[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]-(6-cyclopropyl-2-pyridinyl)methanone
CID 123801412
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 123801362
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
CID 123316714
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 123613770
[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone
CID 123312663
[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
CID 123970390
[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone
CID 123289043
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 123308701
[4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
CID 123291219

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (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) is (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
The InChIKey is YUUJIQBKBXMYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2/c1-17-13-19(7-8-22(17)28)24(33)31-11-12-32(26(2,3)16-31)25(34)23-29-10-9-20(15-30-23)18-5-4-6-21(27)14-18/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,30).
What are the key properties of (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone has a molecular weight of 499.44 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 123327542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).