7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid

C23H24N4O4 — CID 86641868

IUPAC7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C(=O)O)CCN3)oc2ccccc12
InChIInChI=1S/C23H24N4O4/c1-15-18-5-3-4-6-19(18)31-20(15)14-26(2)21(28)8-7-16-11-17-13-27(23(29)30)10-9-24-22(17)25-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,25)(H,29,30)/b8-7+
InChIKeyDIZRWEFFMUFICJ-BQYQJAHWSA-N
MW420.47 g/mol
LogP3.71
Rot. Bonds4

About 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid

7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid (PubChem CID 86641868) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid.

Molecular Properties

Compound Name7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid
PubChem CID86641868
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C(=O)O)CCN3)oc2ccccc12
InChIInChI=1S/C23H24N4O4/c1-15-18-5-3-4-6-19(18)31-20(15)14-26(2)21(28)8-7-16-11-17-13-27(23(29)30)10-9-24-22(17)25-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,25)(H,29,30)/b8-7+
InChIKeyDIZRWEFFMUFICJ-BQYQJAHWSA-N
XLogP3.71
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid with MolForge

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Related Compounds

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
2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid
CID 139490500
(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
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)-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)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 164917722
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
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-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydron;chloride
CID 66966691
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
3-[(3R)-3-amino-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 176732537
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

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid?
The IUPAC name of 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid (CID 86641868) is 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid.
What is the SMILES notation for 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid?
The canonical SMILES for 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C(=O)O)CCN3)oc2ccccc12.
What is the InChIKey of 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid?
The InChIKey is DIZRWEFFMUFICJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15-18-5-3-4-6-19(18)31-20(15)14-26(2)21(28)8-7-16-11-17-13-27(23(29)30)10-9-24-22(17)25-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,25)(H,29,30)/b8-7+.
What are the key properties of 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid?
7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylic acid is sourced from PubChem (CID 86641868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).