(E)-3-[(2R,3S)-3-amino-2-methyl-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

C23H25N5O3 — CID 156500209

IUPAC(E)-3-[(2R,3S)-3-amino-2-methyl-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
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)N[C@H](C)[C@H](N)C(=O)N3)oc2ccccc12
InChIInChI=1S/C23H25N5O3/c1-13-16-6-4-5-7-18(16)31-19(13)12-28(3)20(29)9-8-15-10-17-22(25-11-15)27-23(30)21(24)14(2)26-17/h4-11,14,21,26H,12,24H2,1-3H3,(H,25,27,30)/b9-8+/t14-,21+/m1/s1
InChIKeyXANTZLYGBJRSHB-UGZSOSCUSA-N
MW419.49 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-[(2R,3S)-3-amino-2-methyl-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

(E)-3-[(2R,3S)-3-amino-2-methyl-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 (PubChem CID 156500209) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (E)-3-[(2R,3S)-3-amino-2-methyl-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.

Molecular Properties

Compound Name(E)-3-[(2R,3S)-3-amino-2-methyl-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
PubChem CID156500209
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(E)-3-[(2R,3S)-3-amino-2-methyl-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
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)N[C@H](C)[C@H](N)C(=O)N3)oc2ccccc12
InChIInChI=1S/C23H25N5O3/c1-13-16-6-4-5-7-18(16)31-19(13)12-28(3)20(29)9-8-15-10-17-22(25-11-15)27-23(30)21(24)14(2)26-17/h4-11,14,21,26H,12,24H2,1-3H3,(H,25,27,30)/b9-8+/t14-,21+/m1/s1
InChIKeyXANTZLYGBJRSHB-UGZSOSCUSA-N
XLogP2.89
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[(2R,3S)-3-amino-2-methyl-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 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 (E)-3-[(2R,3S)-3-amino-2-methyl-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?
The IUPAC name of (E)-3-[(2R,3S)-3-amino-2-methyl-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 156500209) is (E)-3-[(2R,3S)-3-amino-2-methyl-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.
What is the SMILES notation for (E)-3-[(2R,3S)-3-amino-2-methyl-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?
The canonical SMILES for (E)-3-[(2R,3S)-3-amino-2-methyl-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 is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)N[C@H](C)[C@H](N)C(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-3-[(2R,3S)-3-amino-2-methyl-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?
The InChIKey is XANTZLYGBJRSHB-UGZSOSCUSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-13-16-6-4-5-7-18(16)31-19(13)12-28(3)20(29)9-8-15-10-17-22(25-11-15)27-23(30)21(24)14(2)26-17/h4-11,14,21,26H,12,24H2,1-3H3,(H,25,27,30)/b9-8+/t14-,21+/m1/s1.
What are the key properties of (E)-3-[(2R,3S)-3-amino-2-methyl-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?
(E)-3-[(2R,3S)-3-amino-2-methyl-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 has a molecular weight of 419.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3S)-3-amino-2-methyl-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 is sourced from PubChem (CID 156500209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).