(2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide

C23H26N6O4 — CID 166887555

IUPAC(2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide
SMILESCC1CCN=C2C=C(N3CCOc4cc(C(=O)N5CCC[C@H]5C(N)=O)cnc43)C=CN2C1=O
InChIInChI=1S/C23H26N6O4/c1-14-4-6-25-19-12-16(5-8-29(19)22(14)31)27-9-10-33-18-11-15(13-26-21(18)27)23(32)28-7-2-3-17(28)20(24)30/h5,8,11-14,17H,2-4,6-7,9-10H2,1H3,(H2,24,30)/t14?,17-/m0/s1
InChIKeyRWIVPTBIVURCNQ-JRZJBTRGSA-N
MW450.50 g/mol
LogP1.05
Rot. Bonds3

About (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 166887555) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide
PubChem CID166887555
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name(2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide
SMILESCC1CCN=C2C=C(N3CCOc4cc(C(=O)N5CCC[C@H]5C(N)=O)cnc43)C=CN2C1=O
InChIInChI=1S/C23H26N6O4/c1-14-4-6-25-19-12-16(5-8-29(19)22(14)31)27-9-10-33-18-11-15(13-26-21(18)27)23(32)28-7-2-3-17(28)20(24)30/h5,8,11-14,17H,2-4,6-7,9-10H2,1H3,(H2,24,30)/t14?,17-/m0/s1
InChIKeyRWIVPTBIVURCNQ-JRZJBTRGSA-N
XLogP1.05
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide 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 (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide (CID 166887555) is (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide is CC1CCN=C2C=C(N3CCOc4cc(C(=O)N5CCC[C@H]5C(N)=O)cnc43)C=CN2C1=O.
What is the InChIKey of (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RWIVPTBIVURCNQ-JRZJBTRGSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-14-4-6-25-19-12-16(5-8-29(19)22(14)31)27-9-10-33-18-11-15(13-26-21(18)27)23(32)28-7-2-3-17(28)20(24)30/h5,8,11-14,17H,2-4,6-7,9-10H2,1H3,(H2,24,30)/t14?,17-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methyl-5-oxo-3,4-dihydro-2H-pyrido[1,2-a][1,3]diazepin-9-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166887555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).