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

C26H30N4O2 — CID 123280756

IUPAC[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4ccccc4)=CN3)C(C)(C)C2)c1
InChIInChI=1S/C26H30N4O2/c1-19-8-7-11-21(16-19)24(31)29-14-15-30(26(2,3)18-29)25(32)23-27-13-12-22(17-28-23)20-9-5-4-6-10-20/h4-11,16-17H,12-15,18H2,1-3H3,(H,27,28)
InChIKeyDDXAJZSAZYYJIQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.49
Rot. Bonds3

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

[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 123280756) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID123280756
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4ccccc4)=CN3)C(C)(C)C2)c1
InChIInChI=1S/C26H30N4O2/c1-19-8-7-11-21(16-19)24(31)29-14-15-30(26(2,3)18-29)25(32)23-27-13-12-22(17-28-23)20-9-5-4-6-10-20/h4-11,16-17H,12-15,18H2,1-3H3,(H,27,28)
InChIKeyDDXAJZSAZYYJIQ-UHFFFAOYSA-N
XLogP3.49
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.49
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]-phenylmethanone
CID 123801362
(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]-(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]-isoquinolin-3-ylmethanone
CID 123316714
[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-(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-[(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-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
CID 123970390
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430

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]-(3-methylphenyl)methanone?
The IUPAC name of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone (CID 123280756) is [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4ccccc4)=CN3)C(C)(C)C2)c1.
What is the InChIKey of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is DDXAJZSAZYYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19-8-7-11-21(16-19)24(31)29-14-15-30(26(2,3)18-29)25(32)23-27-13-12-22(17-28-23)20-9-5-4-6-10-20/h4-11,16-17H,12-15,18H2,1-3H3,(H,27,28).
What are the key properties of [3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone?
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 430.55 g/mol, XLogP of 3.49, 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]-(3-methylphenyl)methanone is sourced from PubChem (CID 123280756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).