N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide

C21H26N4O3 — CID 50975347

IUPACN-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-14-4-6-16(7-5-14)20(27)22-11-8-19(26)25-12-9-17-18(10-13-25)23-15(2)24(3)21(17)28/h4-7H,8-13H2,1-3H3,(H,22,27)
InChIKeyQOUSSPVLRBQEGW-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.14
Rot. Bonds4

About N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide

N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide (PubChem CID 50975347) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
PubChem CID50975347
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-14-4-6-16(7-5-14)20(27)22-11-8-19(26)25-12-9-17-18(10-13-25)23-15(2)24(3)21(17)28/h4-7H,8-13H2,1-3H3,(H,22,27)
InChIKeyQOUSSPVLRBQEGW-UHFFFAOYSA-N
XLogP1.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-N-propylpyridine-3-carboxamide
CID 50965940
4-methyl-N-[3-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-oxopropyl]benzamide
CID 70788911
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
CID 2977263
4-[(4-methylphenyl)sulfamoyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364351
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110626385
N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide
CID 56751124
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-sulfanylbenzamide
CID 107034732
4-methylsulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157100
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
N-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589397

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide?
The IUPAC name of N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide (CID 50975347) is N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCC(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)cc1.
What is the InChIKey of N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide?
The InChIKey is QOUSSPVLRBQEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-4-6-16(7-5-14)20(27)22-11-8-19(26)25-12-9-17-18(10-13-25)23-15(2)24(3)21(17)28/h4-7H,8-13H2,1-3H3,(H,22,27).
What are the key properties of N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide?
N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-oxopropyl]-4-methylbenzamide is sourced from PubChem (CID 50975347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).