2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one

C20H22FN3O3 — CID 134699805

IUPAC2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one
SMILESO=C(c1cc(=O)c2cccc(F)c2[nH]1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C20H22FN3O3/c21-15-3-1-2-14-18(25)8-16(22-19(14)15)20(26)23-6-7-24-13(9-23)10-27-11-17(24)12-4-5-12/h1-3,8,12-13,17H,4-7,9-11H2,(H,22,25)/t13-,17-/m1/s1
InChIKeyISPPMQRCLNSQOL-CXAGYDPISA-N
MW371.41 g/mol
LogP1.60
Rot. Bonds2

About 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one

2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one (PubChem CID 134699805) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one
PubChem CID134699805
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one
SMILESO=C(c1cc(=O)c2cccc(F)c2[nH]1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C20H22FN3O3/c21-15-3-1-2-14-18(25)8-16(22-19(14)15)20(26)23-6-7-24-13(9-23)10-27-11-17(24)12-4-5-12/h1-3,8,12-13,17H,4-7,9-11H2,(H,22,25)/t13-,17-/m1/s1
InChIKeyISPPMQRCLNSQOL-CXAGYDPISA-N
XLogP1.60
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one 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 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one (CID 134699805) is 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one is O=C(c1cc(=O)c2cccc(F)c2[nH]1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one?
The InChIKey is ISPPMQRCLNSQOL-CXAGYDPISA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-15-3-1-2-14-18(25)8-16(22-19(14)15)20(26)23-6-7-24-13(9-23)10-27-11-17(24)12-4-5-12/h1-3,8,12-13,17H,4-7,9-11H2,(H,22,25)/t13-,17-/m1/s1.
What are the key properties of 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one?
2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one has a molecular weight of 371.41 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 134699805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).