(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

C23H25ClN4O3 — CID 16659824

IUPAC(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
SMILESCCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2ccccc12.Cl
InChIInChI=1S/C23H24N4O3.ClH/c1-3-17-18-6-4-5-7-19(18)30-20(17)14-27(2)22(29)9-8-15-10-16-12-24-13-21(28)26-23(16)25-11-15;/h4-11,24H,3,12-14H2,1-2H3,(H,25,26,28);1H/b9-8+;
InChIKeyXTARWPNBKKNQJS-HRNDJLQDSA-N
MW440.93 g/mol
LogP3.53
Rot. Bonds5

About (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

(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 (PubChem CID 16659824) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16659824
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(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
SMILESCCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2ccccc12.Cl
InChIInChI=1S/C23H24N4O3.ClH/c1-3-17-18-6-4-5-7-19(18)30-20(17)14-27(2)22(29)9-8-15-10-16-12-24-13-21(28)26-23(16)25-11-15;/h4-11,24H,3,12-14H2,1-2H3,(H,25,26,28);1H/b9-8+;
InChIKeyXTARWPNBKKNQJS-HRNDJLQDSA-N
XLogP3.53
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
N-[(3-chloro-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
CID 66967171
(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-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-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
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-(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-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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2ccccc12.Cl.
What is the InChIKey of (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?
The InChIKey is XTARWPNBKKNQJS-HRNDJLQDSA-N. The full InChI is InChI=1S/C23H24N4O3.ClH/c1-3-17-18-6-4-5-7-19(18)30-20(17)14-27(2)22(29)9-8-15-10-16-12-24-13-21(28)26-23(16)25-11-15;/h4-11,24H,3,12-14H2,1-2H3,(H,25,26,28);1H/b9-8+;.
What are the key properties of (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?
(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 has a molecular weight of 440.93 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16659824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).