8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide

C21H25ClN4O3 — CID 142751744

IUPAC8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
SMILESCN1CCOc2c(Cc3ccc(Cl)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C21H25ClN4O3/c1-26-8-9-29-19-14(10-13-6-7-18(22)23-12-13)11-16(24-20(19)26)21(28)25-15-4-2-3-5-17(15)27/h6-7,11-12,15,17,27H,2-5,8-10H2,1H3,(H,25,28)/t15-,17-/m0/s1
InChIKeyYVJUYGLZJROASR-RDJZCZTQSA-N
MW416.91 g/mol
LogP2.58
Rot. Bonds4

About 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide

8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide (PubChem CID 142751744) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
PubChem CID142751744
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
SMILESCN1CCOc2c(Cc3ccc(Cl)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C21H25ClN4O3/c1-26-8-9-29-19-14(10-13-6-7-18(22)23-12-13)11-16(24-20(19)26)21(28)25-15-4-2-3-5-17(15)27/h6-7,11-12,15,17,27H,2-5,8-10H2,1H3,(H,25,28)/t15-,17-/m0/s1
InChIKeyYVJUYGLZJROASR-RDJZCZTQSA-N
XLogP2.58
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-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 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide?
The IUPAC name of 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide (CID 142751744) is 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide is CN1CCOc2c(Cc3ccc(Cl)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21.
What is the InChIKey of 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide?
The InChIKey is YVJUYGLZJROASR-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-26-8-9-29-19-14(10-13-6-7-18(22)23-12-13)11-16(24-20(19)26)21(28)25-15-4-2-3-5-17(15)27/h6-7,11-12,15,17,27H,2-5,8-10H2,1H3,(H,25,28)/t15-,17-/m0/s1.
What are the key properties of 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide?
8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 142751744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).