[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]-methylcarbamic acid

C30H28ClFN4O6 — CID 155045070

IUPAC[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]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2c(F)cc(Cl)cc23)cc1
InChIInChI=1S/C30H28ClFN4O6/c1-35(29(40)41)21-10-8-19(9-11-21)26(37)33-24(14-18-6-3-2-4-7-18)27(38)36-13-5-12-30(17-36)22-15-20(31)16-23(32)25(22)34-28(39)42-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,33,37)(H,34,39)(H,40,41)/t24-,30-/m0/s1
InChIKeyYQHQADFAHJCRCS-NGQVCNFZSA-N
MW595.03 g/mol
LogP5.01
Rot. Bonds6

About [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]-methylcarbamic acid

[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]-methylcarbamic acid (PubChem CID 155045070) has the molecular formula C30H28ClFN4O6 and a molecular weight of 595.03 g/mol. Its IUPAC name is [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]-methylcarbamic acid.

Molecular Properties

Compound Name[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]-methylcarbamic acid
PubChem CID155045070
Molecular FormulaC30H28ClFN4O6
Molecular Weight595.03 g/mol
Exact Mass594.17
IUPAC Name[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]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2c(F)cc(Cl)cc23)cc1
InChIInChI=1S/C30H28ClFN4O6/c1-35(29(40)41)21-10-8-19(9-11-21)26(37)33-24(14-18-6-3-2-4-7-18)27(38)36-13-5-12-30(17-36)22-15-20(31)16-23(32)25(22)34-28(39)42-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,33,37)(H,34,39)(H,40,41)/t24-,30-/m0/s1
InChIKeyYQHQADFAHJCRCS-NGQVCNFZSA-N
XLogP5.01
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [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]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

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
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044997
[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-azetidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045147
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045098
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-[4-(1H-pyrazol-5-yl)phenyl]propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045010
[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid
CID 155044942
[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-benzoxazol-5-yl]-methylcarbamic acid
CID 155045014
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-(cyclobutyloxycarbonylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045218
[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid
CID 155045043
1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
CID 155045162
[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
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

Frequently Asked Questions

What is the IUPAC name of [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]-methylcarbamic acid?
The IUPAC name of [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]-methylcarbamic acid (CID 155045070) is [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]-methylcarbamic acid.
What is the SMILES notation for [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]-methylcarbamic acid?
The canonical SMILES for [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]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2c(F)cc(Cl)cc23)cc1.
What is the InChIKey of [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]-methylcarbamic acid?
The InChIKey is YQHQADFAHJCRCS-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H28ClFN4O6/c1-35(29(40)41)21-10-8-19(9-11-21)26(37)33-24(14-18-6-3-2-4-7-18)27(38)36-13-5-12-30(17-36)22-15-20(31)16-23(32)25(22)34-28(39)42-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,33,37)(H,34,39)(H,40,41)/t24-,30-/m0/s1.
What are the key properties of [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]-methylcarbamic acid?
[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]-methylcarbamic acid has a molecular weight of 595.03 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-methylcarbamic acid is sourced from PubChem (CID 155045070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).