[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone

C28H28ClN5O2 — CID 123316714

IUPAC[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
SMILESCC1(C)CN(C(=O)c2cc3ccccc3cn2)CCN1C(=O)C1=NCCC(c2cccc(Cl)c2)=CN1
InChIInChI=1S/C28H28ClN5O2/c1-28(2)18-33(26(35)24-15-20-6-3-4-7-21(20)16-31-24)12-13-34(28)27(36)25-30-11-10-22(17-32-25)19-8-5-9-23(29)14-19/h3-9,14-17H,10-13,18H2,1-2H3,(H,30,32)
InChIKeyNRBYEEGNHOJLLN-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.38
Rot. Bonds3

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

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone (PubChem CID 123316714) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone.

Molecular Properties

Compound Name[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
PubChem CID123316714
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC Name[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
SMILESCC1(C)CN(C(=O)c2cc3ccccc3cn2)CCN1C(=O)C1=NCCC(c2cccc(Cl)c2)=CN1
InChIInChI=1S/C28H28ClN5O2/c1-28(2)18-33(26(35)24-15-20-6-3-4-7-21(20)16-31-24)12-13-34(28)27(36)25-30-11-10-22(17-32-25)19-8-5-9-23(29)14-19/h3-9,14-17H,10-13,18H2,1-2H3,(H,30,32)
InChIKeyNRBYEEGNHOJLLN-UHFFFAOYSA-N
XLogP4.38
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.38
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]-(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]-(6-methoxy-2-pyridinyl)methanone
CID 123613770
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 123675480
[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
(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
[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
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 123801362
[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-(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-[(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
[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
CID 123970390
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 123308701

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone?
The IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone (CID 123316714) is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone.
What is the SMILES notation for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone?
The canonical SMILES for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone is CC1(C)CN(C(=O)c2cc3ccccc3cn2)CCN1C(=O)C1=NCCC(c2cccc(Cl)c2)=CN1.
What is the InChIKey of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone?
The InChIKey is NRBYEEGNHOJLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-28(2)18-33(26(35)24-15-20-6-3-4-7-21(20)16-31-24)12-13-34(28)27(36)25-30-11-10-22(17-32-25)19-8-5-9-23(29)14-19/h3-9,14-17H,10-13,18H2,1-2H3,(H,30,32).
What are the key properties of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone?
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone has a molecular weight of 502.02 g/mol, XLogP of 4.38, 3 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]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone is sourced from PubChem (CID 123316714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).