3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide

C24H26N4O3 — CID 175869613

IUPAC3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
SMILESCc1oc2ccccc2c1CN(C)C(=O)C=Cc1cnc2c(c1)CCC(C)(N)C(=O)N2
InChIInChI=1S/C24H26N4O3/c1-15-19(18-6-4-5-7-20(18)31-15)14-28(3)21(29)9-8-16-12-17-10-11-24(2,25)23(30)27-22(17)26-13-16/h4-9,12-13H,10-11,14,25H2,1-3H3,(H,26,27,30)
InChIKeyGKJKJKXWCAEVEL-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.41
Rot. Bonds4

About 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide

3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide (PubChem CID 175869613) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
PubChem CID175869613
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
SMILESCc1oc2ccccc2c1CN(C)C(=O)C=Cc1cnc2c(c1)CCC(C)(N)C(=O)N2
InChIInChI=1S/C24H26N4O3/c1-15-19(18-6-4-5-7-20(18)31-15)14-28(3)21(29)9-8-16-12-17-10-11-24(2,25)23(30)27-22(17)26-13-16/h4-9,12-13H,10-11,14,25H2,1-3H3,(H,26,27,30)
InChIKeyGKJKJKXWCAEVEL-UHFFFAOYSA-N
XLogP3.41
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

(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
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 165369537
(E)-N-methyl-3-[(7R)-7-(methylamino)-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 166542066
N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
CID 175869610
(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 171482263
(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 146571768
(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
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;propane
CID 164917787
3-(5-amino-7-oxo-8H-1,8-naphthyridin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 91234982
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
methanesulfonic acid;N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 173018181
N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 66967669

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide (CID 175869613) is 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide is Cc1oc2ccccc2c1CN(C)C(=O)C=Cc1cnc2c(c1)CCC(C)(N)C(=O)N2.
What is the InChIKey of 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The InChIKey is GKJKJKXWCAEVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-19(18-6-4-5-7-20(18)31-15)14-28(3)21(29)9-8-16-12-17-10-11-24(2,25)23(30)27-22(17)26-13-16/h4-9,12-13H,10-11,14,25H2,1-3H3,(H,26,27,30).
What are the key properties of 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 175869613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).