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

C23H24N4O3 — CID 66966887

IUPACN-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
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CN(C)CC(=O)N3)oc2ccccc12
InChIInChI=1S/C23H24N4O3/c1-15-18-6-4-5-7-19(18)30-20(15)13-27(3)22(29)9-8-16-10-17-12-26(2)14-21(28)25-23(17)24-11-16/h4-11H,12-14H2,1-3H3,(H,24,25,28)
InChIKeyJRMBUZCYNFCAEO-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.19
Rot. Bonds4

About 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

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 (PubChem CID 66966887) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID66966887
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-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
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CN(C)CC(=O)N3)oc2ccccc12
InChIInChI=1S/C23H24N4O3/c1-15-18-6-4-5-7-19(18)30-20(15)13-27(3)22(29)9-8-16-10-17-12-26(2)14-21(28)25-23(17)24-11-16/h4-11H,12-14H2,1-3H3,(H,24,25,28)
InChIKeyJRMBUZCYNFCAEO-UHFFFAOYSA-N
XLogP3.19
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CN(C)CC(=O)N3)oc2ccccc12.
What is the InChIKey of 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?
The InChIKey is JRMBUZCYNFCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-18-6-4-5-7-19(18)30-20(15)13-27(3)22(29)9-8-16-10-17-12-26(2)14-21(28)25-23(17)24-11-16/h4-11H,12-14H2,1-3H3,(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 404.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 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-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 66966887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).