[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone

C25H28N4O2 — CID 123801362

IUPAC[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESCC1(C)CN(C(=O)c2ccccc2)CCN1C(=O)C1=NCCC(c2ccccc2)=CN1
InChIInChI=1S/C25H28N4O2/c1-25(2)18-28(23(30)20-11-7-4-8-12-20)15-16-29(25)24(31)22-26-14-13-21(17-27-22)19-9-5-3-6-10-19/h3-12,17H,13-16,18H2,1-2H3,(H,26,27)
InChIKeyQSIQWZILDNOBMR-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.18
Rot. Bonds3

About [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone

[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 123801362) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
PubChem CID123801362
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESCC1(C)CN(C(=O)c2ccccc2)CCN1C(=O)C1=NCCC(c2ccccc2)=CN1
InChIInChI=1S/C25H28N4O2/c1-25(2)18-28(23(30)20-11-7-4-8-12-20)15-16-29(25)24(31)22-26-14-13-21(17-27-22)19-9-5-3-6-10-19/h3-12,17H,13-16,18H2,1-2H3,(H,26,27)
InChIKeyQSIQWZILDNOBMR-UHFFFAOYSA-N
XLogP3.18
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
(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-(3-methoxyphenyl)phenyl]methanone
CID 123907985
[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]-(3-prop-2-ynoxyphenyl)methanone
CID 123158041
[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-[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-[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-cyclopropyl-2-pyridinyl)methanone
CID 123801412
[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 71604084
[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-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone (CID 123801362) is [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone is CC1(C)CN(C(=O)c2ccccc2)CCN1C(=O)C1=NCCC(c2ccccc2)=CN1.
What is the InChIKey of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is QSIQWZILDNOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(2)18-28(23(30)20-11-7-4-8-12-20)15-16-29(25)24(31)22-26-14-13-21(17-27-22)19-9-5-3-6-10-19/h3-12,17H,13-16,18H2,1-2H3,(H,26,27).
What are the key properties of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone?
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 416.53 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 123801362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).