N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C28H35N5O — CID 39942537

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)c(C)c2)CC1
InChIInChI=1S/C28H35N5O/c1-3-31-16-18-32(19-17-31)23-13-14-24(21(2)20-23)29-28(34)26-25-12-8-5-9-15-33(25)27(30-26)22-10-6-4-7-11-22/h4,6-7,10-11,13-14,20H,3,5,8-9,12,15-19H2,1-2H3,(H,29,34)
InChIKeyIPSIYDUJRFVQEF-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.98
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 39942537) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID39942537
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)c(C)c2)CC1
InChIInChI=1S/C28H35N5O/c1-3-31-16-18-32(19-17-31)23-13-14-24(21(2)20-23)29-28(34)26-25-12-8-5-9-15-33(25)27(30-26)22-10-6-4-7-11-22/h4,6-7,10-11,13-14,20H,3,5,8-9,12,15-19H2,1-2H3,(H,29,34)
InChIKeyIPSIYDUJRFVQEF-UHFFFAOYSA-N
XLogP4.98
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55795789
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 38750294
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55335725
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56515176
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 78776043
N-[(3R)-3-hydroxypentyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 97025620
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602264
N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602252
N-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551110
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868578

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 39942537) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCN1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)n4c3CCCCC4)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is IPSIYDUJRFVQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-3-31-16-18-32(19-17-31)23-13-14-24(21(2)20-23)29-28(34)26-25-12-8-5-9-15-33(25)27(30-26)22-10-6-4-7-11-22/h4,6-7,10-11,13-14,20H,3,5,8-9,12,15-19H2,1-2H3,(H,29,34).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 39942537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).