(E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide

C26H28N4O3 — CID 68712017

IUPAC(E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide
SMILESCc1cccc(C(c2ccco2)N(C)C(=O)/C=C/c2cnc3c(c2)CNC(C)(C)C(=O)N3)c1
InChIInChI=1S/C26H28N4O3/c1-17-7-5-8-19(13-17)23(21-9-6-12-33-21)30(4)22(31)11-10-18-14-20-16-28-26(2,3)25(32)29-24(20)27-15-18/h5-15,23,28H,16H2,1-4H3,(H,27,29,32)/b11-10+
InChIKeyJGHIEQHDNIOGJA-ZHACJKMWSA-N
MW444.54 g/mol
LogP4.06
Rot. Bonds5

About (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 68712017) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide
PubChem CID68712017
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide
SMILESCc1cccc(C(c2ccco2)N(C)C(=O)/C=C/c2cnc3c(c2)CNC(C)(C)C(=O)N3)c1
InChIInChI=1S/C26H28N4O3/c1-17-7-5-8-19(13-17)23(21-9-6-12-33-21)30(4)22(31)11-10-18-14-20-16-28-26(2,3)25(32)29-24(20)27-15-18/h5-15,23,28H,16H2,1-4H3,(H,27,29,32)/b11-10+
InChIKeyJGHIEQHDNIOGJA-ZHACJKMWSA-N
XLogP4.06
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 66966920
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
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-yl)prop-2-enamide
CID 73300989
(E)-N-methyl-N-[1-(4-methyl-1H-indol-3-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 22139139
N-[1-(1H-indol-6-yl)ethyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 66967113
N-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
CID 68909511
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-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 66967125
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474590
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 66967531
(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474956
(E)-3-(6-hydroxy-6-methyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571858

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide (CID 68712017) is (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide is Cc1cccc(C(c2ccco2)N(C)C(=O)/C=C/c2cnc3c(c2)CNC(C)(C)C(=O)N3)c1.
What is the InChIKey of (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is JGHIEQHDNIOGJA-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-7-5-8-19(13-17)23(21-9-6-12-33-21)30(4)22(31)11-10-18-14-20-16-28-26(2,3)25(32)29-24(20)27-15-18/h5-15,23,28H,16H2,1-4H3,(H,27,29,32)/b11-10+.
What are the key properties of (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 444.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[furan-2-yl-(3-methylphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 68712017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).