4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid

C29H27N3O3 — CID 126498240

IUPAC4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1nccc2c1N(Cc1ccc(-c3ccccc3)cc1)CCO2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H27N3O3/c1-20(22-11-13-25(14-12-22)29(33)34)31-28-27-26(15-16-30-28)35-18-17-32(27)19-21-7-9-24(10-8-21)23-5-3-2-4-6-23/h2-16,20H,17-19H2,1H3,(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyOIURFJSQKAQBIX-FQEVSTJZSA-N
MW465.55 g/mol
LogP6.02
Rot. Bonds7

About 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid (PubChem CID 126498240) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
PubChem CID126498240
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1nccc2c1N(Cc1ccc(-c3ccccc3)cc1)CCO2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H27N3O3/c1-20(22-11-13-25(14-12-22)29(33)34)31-28-27-26(15-16-30-28)35-18-17-32(27)19-21-7-9-24(10-8-21)23-5-3-2-4-6-23/h2-16,20H,17-19H2,1H3,(H,30,31)(H,33,34)/t20-/m0/s1
InChIKeyOIURFJSQKAQBIX-FQEVSTJZSA-N
XLogP6.02
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid (CID 126498240) is 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid is C[C@H](Nc1nccc2c1N(Cc1ccc(-c3ccccc3)cc1)CCO2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
The InChIKey is OIURFJSQKAQBIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-20(22-11-13-25(14-12-22)29(33)34)31-28-27-26(15-16-30-28)35-18-17-32(27)19-21-7-9-24(10-8-21)23-5-3-2-4-6-23/h2-16,20H,17-19H2,1H3,(H,30,31)(H,33,34)/t20-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 126498240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).