6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C25H27FN6O4 — CID 25022400

IUPAC6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC[C@H]3CN(CC4CCc5c(F)cnc6ccc(=O)n4c56)C[C@H]3O)nc2N1
InChIInChI=1S/C25H27FN6O4/c26-18-9-28-19-4-6-23(35)32-16(2-3-17(18)24(19)32)11-31-10-14(20(33)12-31)7-27-8-15-1-5-21-25(29-15)30-22(34)13-36-21/h1,4-6,9,14,16,20,27,33H,2-3,7-8,10-13H2,(H,29,30,34)/t14-,16?,20+/m0/s1
InChIKeyNLIBSANPZROXIW-MEYYYXTJSA-N
MW494.53 g/mol
LogP0.83
Rot. Bonds6

About 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 25022400) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID25022400
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC[C@H]3CN(CC4CCc5c(F)cnc6ccc(=O)n4c56)C[C@H]3O)nc2N1
InChIInChI=1S/C25H27FN6O4/c26-18-9-28-19-4-6-23(35)32-16(2-3-17(18)24(19)32)11-31-10-14(20(33)12-31)7-27-8-15-1-5-21-25(29-15)30-22(34)13-36-21/h1,4-6,9,14,16,20,27,33H,2-3,7-8,10-13H2,(H,29,30,34)/t14-,16?,20+/m0/s1
InChIKeyNLIBSANPZROXIW-MEYYYXTJSA-N
XLogP0.83
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 25022400) is 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2ccc(CNC[C@H]3CN(CC4CCc5c(F)cnc6ccc(=O)n4c56)C[C@H]3O)nc2N1.
What is the InChIKey of 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is NLIBSANPZROXIW-MEYYYXTJSA-N. The full InChI is InChI=1S/C25H27FN6O4/c26-18-9-28-19-4-6-23(35)32-16(2-3-17(18)24(19)32)11-31-10-14(20(33)12-31)7-27-8-15-1-5-21-25(29-15)30-22(34)13-36-21/h1,4-6,9,14,16,20,27,33H,2-3,7-8,10-13H2,(H,29,30,34)/t14-,16?,20+/m0/s1.
What are the key properties of 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 494.53 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 25022400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).