(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide

C20H24N6O3 — CID 146842205

IUPAC(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)/C(N)=C/N(N)Cc1ccccc1
InChIInChI=1S/C20H24N6O3/c1-13-17(20(28)25(2)18-16(29-13)9-6-10-23-18)24-19(27)15(21)12-26(22)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11,21-22H2,1-2H3,(H,24,27)/b15-12-/t13-,17+/m1/s1
InChIKeySGJDUODKLSVQLA-OPUJDYAISA-N
MW396.45 g/mol
LogP0.49
Rot. Bonds5

About (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide

(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide (PubChem CID 146842205) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide
PubChem CID146842205
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)/C(N)=C/N(N)Cc1ccccc1
InChIInChI=1S/C20H24N6O3/c1-13-17(20(28)25(2)18-16(29-13)9-6-10-23-18)24-19(27)15(21)12-26(22)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11,21-22H2,1-2H3,(H,24,27)/b15-12-/t13-,17+/m1/s1
InChIKeySGJDUODKLSVQLA-OPUJDYAISA-N
XLogP0.49
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-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 (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide (CID 146842205) is (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)/C(N)=C/N(N)Cc1ccccc1.
What is the InChIKey of (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide?
The InChIKey is SGJDUODKLSVQLA-OPUJDYAISA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-17(20(28)25(2)18-16(29-13)9-6-10-23-18)24-19(27)15(21)12-26(22)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11,21-22H2,1-2H3,(H,24,27)/b15-12-/t13-,17+/m1/s1.
What are the key properties of (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide?
(Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino(benzyl)amino]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]prop-2-enamide is sourced from PubChem (CID 146842205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).