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

C32H32ClFN4O6 — CID 155045213

IUPACpropan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C32H32ClFN4O6/c1-19(2)43-30(41)35-22-11-9-21(10-12-22)28(39)36-25(17-20-7-4-3-5-8-20)29(40)38-16-6-15-32(18-38)26-24(37-31(42)44-32)14-13-23(33)27(26)34/h3-5,7-14,19,25H,6,15-18H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/t25?,32-/m0/s1
InChIKeyUFTGAXMQIGCDEL-WYYRYWFOSA-N
MW623.08 g/mol
LogP5.86
Rot. Bonds7

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

propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 155045213) has the molecular formula C32H32ClFN4O6 and a molecular weight of 623.08 g/mol. Its IUPAC name is propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID155045213
Molecular FormulaC32H32ClFN4O6
Molecular Weight623.08 g/mol
Exact Mass622.20
IUPAC Namepropan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
InChIInChI=1S/C32H32ClFN4O6/c1-19(2)43-30(41)35-22-11-9-21(10-12-22)28(39)36-25(17-20-7-4-3-5-8-20)29(40)38-16-6-15-32(18-38)26-24(37-31(42)44-32)14-13-23(33)27(26)34/h3-5,7-14,19,25H,6,15-18H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/t25?,32-/m0/s1
InChIKeyUFTGAXMQIGCDEL-WYYRYWFOSA-N
XLogP5.86
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 155044938
N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide
CID 126568241
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 126568158
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772947
methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772996
[4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid
CID 126568018
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772880
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044946
tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate
CID 118472270
(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
CID 118469797
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045090
(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
CID 126568039

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (CID 155045213) is propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1.
What is the InChIKey of propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is UFTGAXMQIGCDEL-WYYRYWFOSA-N. The full InChI is InChI=1S/C32H32ClFN4O6/c1-19(2)43-30(41)35-22-11-9-21(10-12-22)28(39)36-25(17-20-7-4-3-5-8-20)29(40)38-16-6-15-32(18-38)26-24(37-31(42)44-32)14-13-23(33)27(26)34/h3-5,7-14,19,25H,6,15-18H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/t25?,32-/m0/s1.
What are the key properties of propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 623.08 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 155045213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).