methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate

C28H23ClF3N3O6S — CID 118472432

IUPACmethyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1F
InChIInChI=1S/C28H23ClF3N3O6S/c1-40-26(38)23-17(31)12-20(42-23)24(36)34-18(11-14-3-5-15(30)6-4-14)25(37)35-19-8-7-16(29)22(32)21(19)28(41-27(35)39)9-2-10-33-13-28/h3-8,12,18,33H,2,9-11,13H2,1H3,(H,34,36)/t18-,28-/m0/s1
InChIKeyFBVPCBOWIHPCNB-JMQGSBJISA-N
MW622.02 g/mol
LogP4.71
Rot. Bonds6

About methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate

methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate (PubChem CID 118472432) has the molecular formula C28H23ClF3N3O6S and a molecular weight of 622.02 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate
PubChem CID118472432
Molecular FormulaC28H23ClF3N3O6S
Molecular Weight622.02 g/mol
Exact Mass621.09
IUPAC Namemethyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1F
InChIInChI=1S/C28H23ClF3N3O6S/c1-40-26(38)23-17(31)12-20(42-23)24(36)34-18(11-14-3-5-15(30)6-4-14)25(37)35-19-8-7-16(29)22(32)21(19)28(41-27(35)39)9-2-10-33-13-28/h3-8,12,18,33H,2,9-11,13H2,1H3,(H,34,36)/t18-,28-/m0/s1
InChIKeyFBVPCBOWIHPCNB-JMQGSBJISA-N
XLogP4.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.02
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate with MolForge

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Related Compounds

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]phenyl]carbamic acid
CID 118472440
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid
CID 155044983
[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 118469899
2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 155045118
methyl (3S)-4-[(4R)-6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-[4-(methoxycarbonylamino)anilino]-4-oxobutanoate
CID 118472390
3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 118472215
(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
1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 118472367
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583
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
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate (CID 118472432) is methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate is COC(=O)c1sc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1F.
What is the InChIKey of methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate?
The InChIKey is FBVPCBOWIHPCNB-JMQGSBJISA-N. The full InChI is InChI=1S/C28H23ClF3N3O6S/c1-40-26(38)23-17(31)12-20(42-23)24(36)34-18(11-14-3-5-15(30)6-4-14)25(37)35-19-8-7-16(29)22(32)21(19)28(41-27(35)39)9-2-10-33-13-28/h3-8,12,18,33H,2,9-11,13H2,1H3,(H,34,36)/t18-,28-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate?
methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate has a molecular weight of 622.02 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 118472432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).