(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

C22H21N3O3 — CID 10474590

IUPAC(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
SMILESCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C22H21N3O3/c1-14-18(17-5-3-4-6-19(17)28-14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
InChIKeyCTDGWAJJDBLEQY-JXMROGBWSA-N
MW375.43 g/mol
LogP3.69
Rot. Bonds4

About (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

(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 (PubChem CID 10474590) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10474590
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(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
SMILESCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C22H21N3O3/c1-14-18(17-5-3-4-6-19(17)28-14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
InChIKeyCTDGWAJJDBLEQY-JXMROGBWSA-N
XLogP3.69
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.69
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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Related Compounds

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
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-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
(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
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
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;2,2,2-trifluoroacetic acid
CID 66780920
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
benzenesulfonic acid;(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
CID 25028892
(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)-N-[(2-chloro-1-methylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10070056
(E)-N-[(3-ethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 16659824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.
What is the InChIKey of (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?
The InChIKey is CTDGWAJJDBLEQY-JXMROGBWSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-18(17-5-3-4-6-19(17)28-14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+.
What are the key properties of (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?
(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 has a molecular weight of 375.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10474590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).