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

C26H28N4O3 — CID 73300989

IUPACN-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
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CNC2(CCCC2)C(=O)N3)oc2ccccc12
InChIInChI=1S/C26H28N4O3/c1-17-20-7-3-4-8-21(20)33-22(17)16-30(2)23(31)10-9-18-13-19-15-28-26(11-5-6-12-26)25(32)29-24(19)27-14-18/h3-4,7-10,13-14,28H,5-6,11-12,15-16H2,1-2H3,(H,27,29,32)
InChIKeyBXJZVGMVCJLULF-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.16
Rot. Bonds4

About 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

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 (PubChem CID 73300989) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID73300989
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-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
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CNC2(CCCC2)C(=O)N3)oc2ccccc12
InChIInChI=1S/C26H28N4O3/c1-17-20-7-3-4-8-21(20)33-22(17)16-30(2)23(31)10-9-18-13-19-15-28-26(11-5-6-12-26)25(32)29-24(19)27-14-18/h3-4,7-10,13-14,28H,5-6,11-12,15-16H2,1-2H3,(H,27,29,32)
InChIKeyBXJZVGMVCJLULF-UHFFFAOYSA-N
XLogP4.16
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CNC2(CCCC2)C(=O)N3)oc2ccccc12.
What is the InChIKey of 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?
The InChIKey is BXJZVGMVCJLULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-20-7-3-4-8-21(20)33-22(17)16-30(2)23(31)10-9-18-13-19-15-28-26(11-5-6-12-26)25(32)29-24(19)27-14-18/h3-4,7-10,13-14,28H,5-6,11-12,15-16H2,1-2H3,(H,27,29,32).
What are the key properties of 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?
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 has a molecular weight of 444.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73300989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).