4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

C29H32FN3O5 — CID 54620810

IUPAC4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C29H32FN3O5/c1-18-14-33(19(2)17-34)28(35)25-12-23(21-8-10-24(30)11-9-21)13-31-27(25)38-26(18)16-32(3)15-20-4-6-22(7-5-20)29(36)37/h4-13,18-19,26,34H,14-17H2,1-3H3,(H,36,37)/t18-,19+,26+/m0/s1
InChIKeyXEOCVKUZKCERRO-GNBJCERTSA-N
MW521.59 g/mol
LogP3.94
Rot. Bonds8

About 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 54620810) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID54620810
Molecular FormulaC29H32FN3O5
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C29H32FN3O5/c1-18-14-33(19(2)17-34)28(35)25-12-23(21-8-10-24(30)11-9-21)13-31-27(25)38-26(18)16-32(3)15-20-4-6-22(7-5-20)29(36)37/h4-13,18-19,26,34H,14-17H2,1-3H3,(H,36,37)/t18-,19+,26+/m0/s1
InChIKeyXEOCVKUZKCERRO-GNBJCERTSA-N
XLogP3.94
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 54620810) is 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O.
What is the InChIKey of 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is XEOCVKUZKCERRO-GNBJCERTSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-18-14-33(19(2)17-34)28(35)25-12-23(21-8-10-24(30)11-9-21)13-31-27(25)38-26(18)16-32(3)15-20-4-6-22(7-5-20)29(36)37/h4-13,18-19,26,34H,14-17H2,1-3H3,(H,36,37)/t18-,19+,26+/m0/s1.
What are the key properties of 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 521.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54620810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).