(3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid

C31H25Cl2FN2O5S — CID 145493185

IUPAC(3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid
SMILESO=C(c1ccc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2(c1ccccc1F)S(=O)O)N1CCOCC1
InChIInChI=1S/C31H25Cl2FN2O5S/c32-21-9-5-19(6-10-21)27-28(20-7-11-22(33)12-8-20)36-26(31(27,42(39)40)24-3-1-2-4-25(24)34)14-13-23(30(36)38)29(37)35-15-17-41-18-16-35/h1-14,27-28H,15-18H2,(H,39,40)/t27?,28-,31?/m0/s1
InChIKeyOMULZGACROOANZ-AYBQCNAMSA-N
MW627.52 g/mol
LogP5.62
Rot. Bonds5

About (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid

(3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid (PubChem CID 145493185) has the molecular formula C31H25Cl2FN2O5S and a molecular weight of 627.52 g/mol. Its IUPAC name is (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid.

Molecular Properties

Compound Name(3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid
PubChem CID145493185
Molecular FormulaC31H25Cl2FN2O5S
Molecular Weight627.52 g/mol
Exact Mass626.08
IUPAC Name(3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid
SMILESO=C(c1ccc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2(c1ccccc1F)S(=O)O)N1CCOCC1
InChIInChI=1S/C31H25Cl2FN2O5S/c32-21-9-5-19(6-10-21)27-28(20-7-11-22(33)12-8-20)36-26(31(27,42(39)40)24-3-1-2-4-25(24)34)14-13-23(30(36)38)29(37)35-15-17-41-18-16-35/h1-14,27-28H,15-18H2,(H,39,40)/t27?,28-,31?/m0/s1
InChIKeyOMULZGACROOANZ-AYBQCNAMSA-N
XLogP5.62
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 67237760
1-[(4-chlorophenyl)methyl]-3-(morpholine-4-carbonyl)-6-(trifluoromethyl)pyridin-2-one
CID 1481204
(1S,2R)-2-(4-chlorophenyl)-1'-[3-(morpholine-4-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58305353
[2-(4-chlorophenyl)morpholin-4-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110609508
methyl 3-[[2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
CID 66979156
(2-fluoro-5-piperidin-4-ylphenyl)-morpholin-4-ylmethanone
CID 171361963
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
2-(2-fluorophenyl)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 35325829
(5R,6S)-5-(4-chlorophenyl)-4-methyl-6-(morpholine-4-carbonyl)morpholin-3-one
CID 95739584
4-chloro-2-fluoro-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 24663261
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327
10-chloro-1-(morpholine-4-carbonyl)-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 14666721

Frequently Asked Questions

What is the IUPAC name of (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid?
The IUPAC name of (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid (CID 145493185) is (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid.
What is the SMILES notation for (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid?
The canonical SMILES for (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid is O=C(c1ccc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2(c1ccccc1F)S(=O)O)N1CCOCC1.
What is the InChIKey of (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid?
The InChIKey is OMULZGACROOANZ-AYBQCNAMSA-N. The full InChI is InChI=1S/C31H25Cl2FN2O5S/c32-21-9-5-19(6-10-21)27-28(20-7-11-22(33)12-8-20)36-26(31(27,42(39)40)24-3-1-2-4-25(24)34)14-13-23(30(36)38)29(37)35-15-17-41-18-16-35/h1-14,27-28H,15-18H2,(H,39,40)/t27?,28-,31?/m0/s1.
What are the key properties of (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid?
(3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid has a molecular weight of 627.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3-bis(4-chlorophenyl)-1-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5-oxo-2,3-dihydroindolizine-1-sulfinic acid is sourced from PubChem (CID 145493185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).