3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride

C19H20ClN3O4 — CID 66966842

IUPAC3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
SMILESCOc1ccc(CN2CC(=O)Nc3ncc(C=CC(=O)O)cc3C2)cc1.Cl
InChIInChI=1S/C19H19N3O4.ClH/c1-26-16-5-2-13(3-6-16)10-22-11-15-8-14(4-7-18(24)25)9-20-19(15)21-17(23)12-22;/h2-9H,10-12H2,1H3,(H,24,25)(H,20,21,23);1H
InChIKeyFIQPNTGHEQXJED-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.56
Rot. Bonds5

About 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride

3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride (PubChem CID 66966842) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
PubChem CID66966842
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
SMILESCOc1ccc(CN2CC(=O)Nc3ncc(C=CC(=O)O)cc3C2)cc1.Cl
InChIInChI=1S/C19H19N3O4.ClH/c1-26-16-5-2-13(3-6-16)10-22-11-15-8-14(4-7-18(24)25)9-20-19(15)21-17(23)12-22;/h2-9H,10-12H2,1H3,(H,24,25)(H,20,21,23);1H
InChIKeyFIQPNTGHEQXJED-UHFFFAOYSA-N
XLogP2.56
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride with MolForge

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Related Compounds

(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
CID 66966559
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
CID 59456909
(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
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
(E)-N-[(2,5-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 10343560
6-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 154047957
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
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
N-(1,3-benzodioxol-5-ylmethyl)-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 66967348
(E)-N-(1,3-benzodioxol-5-ylmethyl)-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 10094244
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride (CID 66966842) is 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride is COc1ccc(CN2CC(=O)Nc3ncc(C=CC(=O)O)cc3C2)cc1.Cl.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is FIQPNTGHEQXJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.ClH/c1-26-16-5-2-13(3-6-16)10-22-11-15-8-14(4-7-18(24)25)9-20-19(15)21-17(23)12-22;/h2-9H,10-12H2,1H3,(H,24,25)(H,20,21,23);1H.
What are the key properties of 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride?
3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methyl]-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 66966842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).