N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

C23H26N4O2 — CID 91449251

IUPACN-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(C=CC(=O)N(C)CC3CCc4ccccc43)cc2C1
InChIInChI=1S/C23H26N4O2/c1-26-13-19-11-16(12-24-23(19)25-21(28)15-26)7-10-22(29)27(2)14-18-9-8-17-5-3-4-6-20(17)18/h3-7,10-12,18H,8-9,13-15H2,1-2H3,(H,24,25,28)
InChIKeyRSHWTIABVGENSE-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.67
Rot. Bonds4

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

N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 91449251) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
PubChem CID91449251
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC NameN-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(C=CC(=O)N(C)CC3CCc4ccccc43)cc2C1
InChIInChI=1S/C23H26N4O2/c1-26-13-19-11-16(12-24-23(19)25-21(28)15-26)7-10-22(29)27(2)14-18-9-8-17-5-3-4-6-20(17)18/h3-7,10-12,18H,8-9,13-15H2,1-2H3,(H,24,25,28)
InChIKeyRSHWTIABVGENSE-UHFFFAOYSA-N
XLogP2.67
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 91040277
N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966902
N-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66967265
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 66966186
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 66967299
(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide
CID 10026108
(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
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887
(E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 59277609
(E)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10478769
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10366829
N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966864

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 91449251) is N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is CN1CC(=O)Nc2ncc(C=CC(=O)N(C)CC3CCc4ccccc43)cc2C1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The InChIKey is RSHWTIABVGENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-26-13-19-11-16(12-24-23(19)25-21(28)15-26)7-10-22(29)27(2)14-18-9-8-17-5-3-4-6-20(17)18/h3-7,10-12,18H,8-9,13-15H2,1-2H3,(H,24,25,28).
What are the key properties of N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 91449251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).