(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one

C40H41FNO6P — CID 143339454

IUPAC(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)C1=CCC=C(c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)CC1
InChIInChI=1S/C40H41FNO6P/c1-46-49(45,47-2)34-15-9-12-29(18-22-34)31-19-23-35(38(26-31)48-27-28-10-5-3-6-11-28)39-36(40(44)42(39)33-13-7-4-8-14-33)24-25-37(43)30-16-20-32(41)21-17-30/h3-8,10-17,19-21,23,26,36-37,39,43H,9,18,22,24-25,27H2,1-2H3/t36-,37+,39-/m1/s1
InChIKeyWCMNROJTGVLXNW-VIZSWNRWSA-N
MW681.74 g/mol
LogP9.56
Rot. Bonds13

About (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one

(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one (PubChem CID 143339454) has the molecular formula C40H41FNO6P and a molecular weight of 681.74 g/mol. Its IUPAC name is (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
PubChem CID143339454
Molecular FormulaC40H41FNO6P
Molecular Weight681.74 g/mol
Exact Mass681.27
IUPAC Name(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)C1=CCC=C(c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)CC1
InChIInChI=1S/C40H41FNO6P/c1-46-49(45,47-2)34-15-9-12-29(18-22-34)31-19-23-35(38(26-31)48-27-28-10-5-3-6-11-28)39-36(40(44)42(39)33-13-7-4-8-14-33)24-25-37(43)30-16-20-32(41)21-17-30/h3-8,10-17,19-21,23,26,36-37,39,43H,9,18,22,24-25,27H2,1-2H3/t36-,37+,39-/m1/s1
InChIKeyWCMNROJTGVLXNW-VIZSWNRWSA-N
XLogP9.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
CID 59782005
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822
CID 159959524
CID 159959524
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69257560
[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 72783345
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one
CID 69224969
4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143676086

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one (CID 143339454) is (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one is COP(=O)(OC)C1=CCC=C(c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)CC1.
What is the InChIKey of (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The InChIKey is WCMNROJTGVLXNW-VIZSWNRWSA-N. The full InChI is InChI=1S/C40H41FNO6P/c1-46-49(45,47-2)34-15-9-12-29(18-22-34)31-19-23-35(38(26-31)48-27-28-10-5-3-6-11-28)39-36(40(44)42(39)33-13-7-4-8-14-33)24-25-37(43)30-16-20-32(41)21-17-30/h3-8,10-17,19-21,23,26,36-37,39,43H,9,18,22,24-25,27H2,1-2H3/t36-,37+,39-/m1/s1.
What are the key properties of (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one has a molecular weight of 681.74 g/mol, XLogP of 9.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 143339454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).