N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide

C23H25ClN4O2 — CID 176518442

IUPACN-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide
SMILESC=C=C(Cc1ccccc1)N/C(=N\C)C(=O)NC1CCC2=CCC(Cl)C=C2NC1=O
InChIInChI=1S/C23H25ClN4O2/c1-3-18(13-15-7-5-4-6-8-15)26-21(25-2)23(30)27-19-12-10-16-9-11-17(24)14-20(16)28-22(19)29/h4-9,14,17,19H,1,10-13H2,2H3,(H,25,26)(H,27,30)(H,28,29)
InChIKeyLERXRJHJOMQDBK-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.73
Rot. Bonds4

About N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide

N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide (PubChem CID 176518442) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide.

Molecular Properties

Compound NameN-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide
PubChem CID176518442
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide
SMILESC=C=C(Cc1ccccc1)N/C(=N\C)C(=O)NC1CCC2=CCC(Cl)C=C2NC1=O
InChIInChI=1S/C23H25ClN4O2/c1-3-18(13-15-7-5-4-6-8-15)26-21(25-2)23(30)27-19-12-10-16-9-11-17(24)14-20(16)28-22(19)29/h4-9,14,17,19H,1,10-13H2,2H3,(H,25,26)(H,27,30)(H,28,29)
InChIKeyLERXRJHJOMQDBK-UHFFFAOYSA-N
XLogP2.73
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide?
The IUPAC name of N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide (CID 176518442) is N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide.
What is the SMILES notation for N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide?
The canonical SMILES for N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide is C=C=C(Cc1ccccc1)N/C(=N\C)C(=O)NC1CCC2=CCC(Cl)C=C2NC1=O.
What is the InChIKey of N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide?
The InChIKey is LERXRJHJOMQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-18(13-15-7-5-4-6-8-15)26-21(25-2)23(30)27-19-12-10-16-9-11-17(24)14-20(16)28-22(19)29/h4-9,14,17,19H,1,10-13H2,2H3,(H,25,26)(H,27,30)(H,28,29).
What are the key properties of N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide?
N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide has a molecular weight of 424.93 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2-oxo-1,3,4,5,7,8-hexahydro-1-benzazepin-3-yl)-2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide is sourced from PubChem (CID 176518442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).