methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate

C31H28ClFN4O5 — CID 118478871

IUPACmethyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2[nH]c(C(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)cc2c1
InChIInChI=1S/C31H28ClFN4O5/c1-41-29(39)34-20-8-10-23-19(15-20)16-25(35-23)21(14-18-6-3-2-4-7-18)28(38)37-13-5-12-31(17-37)26-24(36-30(40)42-31)11-9-22(32)27(26)33/h2-4,6-11,15-16,21,35H,5,12-14,17H2,1H3,(H,34,39)(H,36,40)/t21?,31-/m0/s1
InChIKeyIVTODMRZBGWGBO-LAUUFCHVSA-N
MW591.04 g/mol
LogP6.55
Rot. Bonds5

About methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate

methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate (PubChem CID 118478871) has the molecular formula C31H28ClFN4O5 and a molecular weight of 591.04 g/mol. Its IUPAC name is methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate
PubChem CID118478871
Molecular FormulaC31H28ClFN4O5
Molecular Weight591.04 g/mol
Exact Mass590.17
IUPAC Namemethyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2[nH]c(C(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)cc2c1
InChIInChI=1S/C31H28ClFN4O5/c1-41-29(39)34-20-8-10-23-19(15-20)16-25(35-23)21(14-18-6-3-2-4-7-18)28(38)37-13-5-12-31(17-37)26-24(36-30(40)42-31)11-9-22(32)27(26)33/h2-4,6-11,15-16,21,35H,5,12-14,17H2,1H3,(H,34,39)(H,36,40)/t21?,31-/m0/s1
InChIKeyIVTODMRZBGWGBO-LAUUFCHVSA-N
XLogP6.55
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate?
The IUPAC name of methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate (CID 118478871) is methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate.
What is the SMILES notation for methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate?
The canonical SMILES for methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate is COC(=O)Nc1ccc2[nH]c(C(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)cc2c1.
What is the InChIKey of methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate?
The InChIKey is IVTODMRZBGWGBO-LAUUFCHVSA-N. The full InChI is InChI=1S/C31H28ClFN4O5/c1-41-29(39)34-20-8-10-23-19(15-20)16-25(35-23)21(14-18-6-3-2-4-7-18)28(38)37-13-5-12-31(17-37)26-24(36-30(40)42-31)11-9-22(32)27(26)33/h2-4,6-11,15-16,21,35H,5,12-14,17H2,1H3,(H,34,39)(H,36,40)/t21?,31-/m0/s1.
What are the key properties of methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate?
methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate has a molecular weight of 591.04 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 118478871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).