N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide

C20H24FN3O3 — CID 155496257

IUPACN-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESCC(C)C1CN2C[C@H](NC(=O)c3cc(=O)[nH]c4cc(F)ccc34)C[C@H]2CO1
InChIInChI=1S/C20H24FN3O3/c1-11(2)18-9-24-8-13(6-14(24)10-27-18)22-20(26)16-7-19(25)23-17-5-12(21)3-4-15(16)17/h3-5,7,11,13-14,18H,6,8-10H2,1-2H3,(H,22,26)(H,23,25)/t13-,14+,18?/m1/s1
InChIKeyPNZWVMGEYUAFMI-RMAOKOMNSA-N
MW373.43 g/mol
LogP1.89
Rot. Bonds3

About N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide

N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 155496257) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
PubChem CID155496257
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC NameN-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESCC(C)C1CN2C[C@H](NC(=O)c3cc(=O)[nH]c4cc(F)ccc34)C[C@H]2CO1
InChIInChI=1S/C20H24FN3O3/c1-11(2)18-9-24-8-13(6-14(24)10-27-18)22-20(26)16-7-19(25)23-17-5-12(21)3-4-15(16)17/h3-5,7,11,13-14,18H,6,8-10H2,1-2H3,(H,22,26)(H,23,25)/t13-,14+,18?/m1/s1
InChIKeyPNZWVMGEYUAFMI-RMAOKOMNSA-N
XLogP1.89
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide (CID 155496257) is N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide is CC(C)C1CN2C[C@H](NC(=O)c3cc(=O)[nH]c4cc(F)ccc34)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is PNZWVMGEYUAFMI-RMAOKOMNSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-11(2)18-9-24-8-13(6-14(24)10-27-18)22-20(26)16-7-19(25)23-17-5-12(21)3-4-15(16)17/h3-5,7,11,13-14,18H,6,8-10H2,1-2H3,(H,22,26)(H,23,25)/t13-,14+,18?/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide?
N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 155496257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).