3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide

C17H20ClN5O2 — CID 176991131

IUPAC3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
SMILESCC(CNCC1CNc2cc(C(N)=O)cnc2O1)c1ccc(Cl)nc1
InChIInChI=1S/C17H20ClN5O2/c1-10(11-2-3-15(18)22-6-11)5-20-8-13-9-21-14-4-12(16(19)24)7-23-17(14)25-13/h2-4,6-7,10,13,20-21H,5,8-9H2,1H3,(H2,19,24)
InChIKeyBKFNHHOPFFMSEA-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.80
Rot. Bonds6

About 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide

3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide (PubChem CID 176991131) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide.

Molecular Properties

Compound Name3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
PubChem CID176991131
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
SMILESCC(CNCC1CNc2cc(C(N)=O)cnc2O1)c1ccc(Cl)nc1
InChIInChI=1S/C17H20ClN5O2/c1-10(11-2-3-15(18)22-6-11)5-20-8-13-9-21-14-4-12(16(19)24)7-23-17(14)25-13/h2-4,6-7,10,13,20-21H,5,8-9H2,1H3,(H2,19,24)
InChIKeyBKFNHHOPFFMSEA-UHFFFAOYSA-N
XLogP1.80
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
The IUPAC name of 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide (CID 176991131) is 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide.
What is the SMILES notation for 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
The canonical SMILES for 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide is CC(CNCC1CNc2cc(C(N)=O)cnc2O1)c1ccc(Cl)nc1.
What is the InChIKey of 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
The InChIKey is BKFNHHOPFFMSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-10(11-2-3-15(18)22-6-11)5-20-8-13-9-21-14-4-12(16(19)24)7-23-17(14)25-13/h2-4,6-7,10,13,20-21H,5,8-9H2,1H3,(H2,19,24).
What are the key properties of 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-chloro-3-pyridinyl)propylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide is sourced from PubChem (CID 176991131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).