(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

C22H22N4O3 — CID 16660305

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2ccccc12
InChIInChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)29-19(14)13-26(2)21(28)8-7-15-9-16-11-23-20(27)12-25-22(16)24-10-15/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)/b8-7+
InChIKeyWXQZIOKWFUYPNX-BQYQJAHWSA-N
MW390.44 g/mol
LogP2.85
Rot. Bonds4

About (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 16660305) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
PubChem CID16660305
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2ccccc12
InChIInChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)29-19(14)13-26(2)21(28)8-7-15-9-16-11-23-20(27)12-25-22(16)24-10-15/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)/b8-7+
InChIKeyWXQZIOKWFUYPNX-BQYQJAHWSA-N
XLogP2.85
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 16660305) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2ccccc12.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The InChIKey is WXQZIOKWFUYPNX-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)29-19(14)13-26(2)21(28)8-7-15-9-16-11-23-20(27)12-25-22(16)24-10-15/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)/b8-7+.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 390.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 16660305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).