6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

C21H20ClFN2O3 — CID 94106733

IUPAC6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C21H20ClFN2O3/c22-15-6-7-18-19(13-15)28-21(27)25(18)10-8-20(26)24-9-2-5-17(24)12-14-3-1-4-16(23)11-14/h1,3-4,6-7,11,13,17H,2,5,8-10,12H2/t17-/m0/s1
InChIKeySCIWXXJQORCZIB-KRWDZBQOSA-N
MW402.85 g/mol
LogP4.01
Rot. Bonds5

About 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 94106733) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID94106733
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C21H20ClFN2O3/c22-15-6-7-18-19(13-15)28-21(27)25(18)10-8-20(26)24-9-2-5-17(24)12-14-3-1-4-16(23)11-14/h1,3-4,6-7,11,13,17H,2,5,8-10,12H2/t17-/m0/s1
InChIKeySCIWXXJQORCZIB-KRWDZBQOSA-N
XLogP4.01
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenoxy)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 55805134
3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 41105401
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9244632
6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
CID 56813513
1-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124609289
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 120560785
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119737074
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55805360
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 94106733) is 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC[C@H]1Cc1cccc(F)c1.
What is the InChIKey of 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is SCIWXXJQORCZIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c22-15-6-7-18-19(13-15)28-21(27)25(18)10-8-20(26)24-9-2-5-17(24)12-14-3-1-4-16(23)11-14/h1,3-4,6-7,11,13,17H,2,5,8-10,12H2/t17-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 402.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 94106733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).