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

C32H29ClFN5O6 — CID 140773052

IUPACmethyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C32H29ClFN5O6/c1-44-30(42)36-20-9-7-18(8-10-20)28(40)37-25(15-19-16-35-23-6-3-2-5-21(19)23)29(41)39-14-4-13-32(17-39)26-24(38-31(43)45-32)12-11-22(33)27(26)34/h2-3,5-12,16,25,35H,4,13-15,17H2,1H3,(H,36,42)(H,37,40)(H,38,43)/t25-,32-/m0/s1
InChIKeyAGSAJUPXZRDANT-UKJJDJLKSA-N
MW634.06 g/mol
LogP5.56
Rot. Bonds6

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

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 140773052) has the molecular formula C32H29ClFN5O6 and a molecular weight of 634.06 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID140773052
Molecular FormulaC32H29ClFN5O6
Molecular Weight634.06 g/mol
Exact Mass633.18
IUPAC Namemethyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C32H29ClFN5O6/c1-44-30(42)36-20-9-7-18(8-10-20)28(40)37-25(15-19-16-35-23-6-3-2-5-21(19)23)29(41)39-14-4-13-32(17-39)26-24(38-31(43)45-32)12-11-22(33)27(26)34/h2-3,5-12,16,25,35H,4,13-15,17H2,1H3,(H,36,42)(H,37,40)(H,38,43)/t25-,32-/m0/s1
InChIKeyAGSAJUPXZRDANT-UKJJDJLKSA-N
XLogP5.56
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate
CID 137528403
5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 165133739
US10093683, Example 256
CID 118478847
US10093683, Example 134
CID 118478871
US20240190892, Example 52
CID 165133751
1'-[6-chloro-1-[2-(2-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 16214854
1'-[6-chloro-1-[2-(3,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 17757424
1'-{[6-chloro-1-(3-fluorobenzoyl)-1H-indol-3-yl]carbonyl}spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one
CID 17757773
1'-[6-chloro-1-(2-fluorobenzoyl)indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 17757774
1'-[6-chloro-1-[2-(3,4-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 17757799
1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 58917017
5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753637

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 140773052) is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is AGSAJUPXZRDANT-UKJJDJLKSA-N. The full InChI is InChI=1S/C32H29ClFN5O6/c1-44-30(42)36-20-9-7-18(8-10-20)28(40)37-25(15-19-16-35-23-6-3-2-5-21(19)23)29(41)39-14-4-13-32(17-39)26-24(38-31(43)45-32)12-11-22(33)27(26)34/h2-3,5-12,16,25,35H,4,13-15,17H2,1H3,(H,36,42)(H,37,40)(H,38,43)/t25-,32-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 634.06 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 140773052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).