N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide

C29H29N3O4 — CID 122235094

IUPACN-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide
SMILESCc1ccc(N2C(=O)CNC=C(C(=O)c3ccccc3O)C2C(=O)Nc2c(C)cccc2C)cc1C
InChIInChI=1S/C29H29N3O4/c1-17-12-13-21(14-20(17)4)32-25(34)16-30-15-23(28(35)22-10-5-6-11-24(22)33)27(32)29(36)31-26-18(2)8-7-9-19(26)3/h5-15,27,30,33H,16H2,1-4H3,(H,31,36)
InChIKeyBMQDUCAOPAJTTE-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.34
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide

N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide (PubChem CID 122235094) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide
PubChem CID122235094
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide
SMILESCc1ccc(N2C(=O)CNC=C(C(=O)c3ccccc3O)C2C(=O)Nc2c(C)cccc2C)cc1C
InChIInChI=1S/C29H29N3O4/c1-17-12-13-21(14-20(17)4)32-25(34)16-30-15-23(28(35)22-10-5-6-11-24(22)33)27(32)29(36)31-26-18(2)8-7-9-19(26)3/h5-15,27,30,33H,16H2,1-4H3,(H,31,36)
InChIKeyBMQDUCAOPAJTTE-UHFFFAOYSA-N
XLogP4.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051749
N-(2,6-dimethylphenyl)-2-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
CID 46246385
(3R)-3-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51859939
N-(2-carbamoylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082354
(3S)-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680417
2-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzamide
CID 7215092
N-(2,6-dimethylphenyl)-2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 24803449
4-N-(2,6-dimethylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150290
(3R)-N-(2,6-dimethylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005185
N-(2,6-dimethylphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152337
2-[(3S)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2234440
N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051785

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide (CID 122235094) is N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide is Cc1ccc(N2C(=O)CNC=C(C(=O)c3ccccc3O)C2C(=O)Nc2c(C)cccc2C)cc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide?
The InChIKey is BMQDUCAOPAJTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-17-12-13-21(14-20(17)4)32-25(34)16-30-15-23(28(35)22-10-5-6-11-24(22)33)27(32)29(36)31-26-18(2)8-7-9-19(26)3/h5-15,27,30,33H,16H2,1-4H3,(H,31,36).
What are the key properties of N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide?
N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(3,4-dimethylphenyl)-6-(2-hydroxybenzoyl)-3-oxo-2,5-dihydro-1H-1,4-diazepine-5-carboxamide is sourced from PubChem (CID 122235094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).