N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

C31H27ClN4O6 — CID 118472089

IUPACN-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]c(=O)cc(O)c4c3)C2)O1
InChIInChI=1S/C31H27ClN4O6/c32-20-8-10-24-22(15-20)31(42-30(41)35-24)11-4-12-36(17-31)29(40)25(13-18-5-2-1-3-6-18)34-28(39)19-7-9-23-21(14-19)26(37)16-27(38)33-23/h1-3,5-10,14-16,25H,4,11-13,17H2,(H,34,39)(H,35,41)(H2,33,37,38)/t25-,31-/m0/s1
InChIKeyFGXHHINXCQBYNN-FKAPRUDGSA-N
MW587.03 g/mol
LogP4.31
Rot. Bonds5

About N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide (PubChem CID 118472089) has the molecular formula C31H27ClN4O6 and a molecular weight of 587.03 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
PubChem CID118472089
Molecular FormulaC31H27ClN4O6
Molecular Weight587.03 g/mol
Exact Mass586.16
IUPAC NameN-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]c(=O)cc(O)c4c3)C2)O1
InChIInChI=1S/C31H27ClN4O6/c32-20-8-10-24-22(15-20)31(42-30(41)35-24)11-4-12-36(17-31)29(40)25(13-18-5-2-1-3-6-18)34-28(39)19-7-9-23-21(14-19)26(37)16-27(38)33-23/h1-3,5-10,14-16,25H,4,11-13,17H2,(H,34,39)(H,35,41)(H2,33,37,38)/t25-,31-/m0/s1
InChIKeyFGXHHINXCQBYNN-FKAPRUDGSA-N
XLogP4.31
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.03
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The IUPAC name of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide (CID 118472089) is N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide is O=C1Nc2ccc(Cl)cc2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]c(=O)cc(O)c4c3)C2)O1.
What is the InChIKey of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The InChIKey is FGXHHINXCQBYNN-FKAPRUDGSA-N. The full InChI is InChI=1S/C31H27ClN4O6/c32-20-8-10-24-22(15-20)31(42-30(41)35-24)11-4-12-36(17-31)29(40)25(13-18-5-2-1-3-6-18)34-28(39)19-7-9-23-21(14-19)26(37)16-27(38)33-23/h1-3,5-10,14-16,25H,4,11-13,17H2,(H,34,39)(H,35,41)(H2,33,37,38)/t25-,31-/m0/s1.
What are the key properties of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide has a molecular weight of 587.03 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide is sourced from PubChem (CID 118472089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).