(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride

C26H27ClN4O2 — CID 10004572

IUPAC(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccccc3-c3ccccc3)cc2C1.Cl
InChIInChI=1S/C26H26N4O2.ClH/c1-29-16-22-14-19(15-27-26(22)28-24(31)18-29)12-13-25(32)30(2)17-21-10-6-7-11-23(21)20-8-4-3-5-9-20;/h3-15H,16-18H2,1-2H3,(H,27,28,31);1H/b13-12+;
InChIKeyMGMSPWXVKOLRIU-UEIGIMKUSA-N
MW462.98 g/mol
LogP4.23
Rot. Bonds5

About (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride

(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride (PubChem CID 10004572) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride
PubChem CID10004572
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccccc3-c3ccccc3)cc2C1.Cl
InChIInChI=1S/C26H26N4O2.ClH/c1-29-16-22-14-19(15-27-26(22)28-24(31)18-29)12-13-25(32)30(2)17-21-10-6-7-11-23(21)20-8-4-3-5-9-20;/h3-15H,16-18H2,1-2H3,(H,27,28,31);1H/b13-12+;
InChIKeyMGMSPWXVKOLRIU-UEIGIMKUSA-N
XLogP4.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride (CID 10004572) is (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride is CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccccc3-c3ccccc3)cc2C1.Cl.
What is the InChIKey of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride?
The InChIKey is MGMSPWXVKOLRIU-UEIGIMKUSA-N. The full InChI is InChI=1S/C26H26N4O2.ClH/c1-29-16-22-14-19(15-27-26(22)28-24(31)18-29)12-13-25(32)30(2)17-21-10-6-7-11-23(21)20-8-4-3-5-9-20;/h3-15H,16-18H2,1-2H3,(H,27,28,31);1H/b13-12+;.
What are the key properties of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride?
(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 10004572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).