N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C17H24N4O3 — CID 139351283

IUPACN-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC[C@@H]1COc2cc(C(=O)N3CC[C@H](N(C)C(C)=O)C3)cnc2N1
InChIInChI=1S/C17H24N4O3/c1-4-13-10-24-15-7-12(8-18-16(15)19-13)17(23)21-6-5-14(9-21)20(3)11(2)22/h7-8,13-14H,4-6,9-10H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyJWCFFQKGBWYGPS-KGLIPLIRSA-N
MW332.40 g/mol
LogP1.36
Rot. Bonds3

About N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 139351283) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID139351283
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC[C@@H]1COc2cc(C(=O)N3CC[C@H](N(C)C(C)=O)C3)cnc2N1
InChIInChI=1S/C17H24N4O3/c1-4-13-10-24-15-7-12(8-18-16(15)19-13)17(23)21-6-5-14(9-21)20(3)11(2)22/h7-8,13-14H,4-6,9-10H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyJWCFFQKGBWYGPS-KGLIPLIRSA-N
XLogP1.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 139351283) is N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC[C@@H]1COc2cc(C(=O)N3CC[C@H](N(C)C(C)=O)C3)cnc2N1.
What is the InChIKey of N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is JWCFFQKGBWYGPS-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-4-13-10-24-15-7-12(8-18-16(15)19-13)17(23)21-6-5-14(9-21)20(3)11(2)22/h7-8,13-14H,4-6,9-10H2,1-3H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 332.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3R)-3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 139351283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).