[[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate

C23H24N4O3 — CID 138112306

IUPAC[[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
SMILESCOc1ccc(C(N)=NOC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1
InChIInChI=1S/C23H24N4O3/c1-29-18-13-11-16(12-14-18)21(24)26-30-23(28)20-19-10-6-3-7-15-27(19)22(25-20)17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H2,24,26)
InChIKeyVTSMTFFDULMNKP-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.76
Rot. Bonds5

About [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate

[[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate (PubChem CID 138112306) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate.

Molecular Properties

Compound Name[[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
PubChem CID138112306
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate
SMILESCOc1ccc(C(N)=NOC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1
InChIInChI=1S/C23H24N4O3/c1-29-18-13-11-16(12-14-18)21(24)26-30-23(28)20-19-10-6-3-7-15-27(19)22(25-20)17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H2,24,26)
InChIKeyVTSMTFFDULMNKP-UHFFFAOYSA-N
XLogP3.76
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate (CID 138112306) is [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate.
What is the SMILES notation for [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The canonical SMILES for [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate is COc1ccc(C(N)=NOC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1.
What is the InChIKey of [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
The InChIKey is VTSMTFFDULMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-29-18-13-11-16(12-14-18)21(24)26-30-23(28)20-19-10-6-3-7-15-27(19)22(25-20)17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H2,24,26).
What are the key properties of [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate?
[[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methoxyphenyl)methylidene]amino] 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylate is sourced from PubChem (CID 138112306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).