N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride

C24H30Cl2N4O3 — CID 66967629

About N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride

N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride (PubChem CID 66967629) has the molecular formula C24H30Cl2N4O3 and a molecular weight of 493.44 g/mol. Its IUPAC name is N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride
• PubChem CID: 66967629
• Molecular Formula: C24H30Cl2N4O3
• Molecular Weight: 493.44 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride
• SMILES: CCCOc1c(Cl)cccc1CN(C)C(=O)C=Cc1cnc2c(c1)CNC(C)(C)C(=O)N2.Cl
• InChI: InChI=1S/C24H29ClN4O3.ClH/c1-5-11-32-21-17(7-6-8-19(21)25)15-29(4)20(30)10-9-16-12-18-14-27-24(2,3)23(31)28-22(18)26-13-16;/h6-10,12-13,27H,5,11,14-15H2,1-4H3,(H,26,28,31);1H
• InChIKey: PUBZFTJOIONIOL-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride?

The IUPAC name of N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride (CID 66967629) is N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride.

What is the SMILES notation for N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride?

The canonical SMILES for N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride is CCCOc1c(Cl)cccc1CN(C)C(=O)C=Cc1cnc2c(c1)CNC(C)(C)C(=O)N2.Cl.

What is the InChIKey of N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride?

The InChIKey is PUBZFTJOIONIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3.ClH/c1-5-11-32-21-17(7-6-8-19(21)25)15-29(4)20(30)10-9-16-12-18-14-27-24(2,3)23(31)28-22(18)26-13-16;/h6-10,12-13,27H,5,11,14-15H2,1-4H3,(H,26,28,31);1H.

What are the key properties of N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride?

N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride has a molecular weight of 493.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-propoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methylprop-2-enamide;hydrochloride is sourced from PubChem (CID 66967629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).