(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide

C33H33FN2O6 — CID 98453476

IUPAC(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide
SMILESCC(C)[C@]12O[C@@]1(C(=O)Nc1ccccc1)[C@@]1(c3ccccc3)O[C@]1(c1ccc(F)cc1)N2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C33H33FN2O6/c1-21(2)32-31(42-32,29(39)35-25-11-7-4-8-12-25)30(22-9-5-3-6-10-22)33(41-30,23-13-15-24(34)16-14-23)36(32)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-,30-,31+,32+,33+/m1/s1
InChIKeyKMBYMTZKFXXCHG-WSMYBRERSA-N
MW572.63 g/mol
LogP4.44
Rot. Bonds8

About (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide

(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide (PubChem CID 98453476) has the molecular formula C33H33FN2O6 and a molecular weight of 572.63 g/mol. Its IUPAC name is (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide
PubChem CID98453476
Molecular FormulaC33H33FN2O6
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide
SMILESCC(C)[C@]12O[C@@]1(C(=O)Nc1ccccc1)[C@@]1(c3ccccc3)O[C@]1(c1ccc(F)cc1)N2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C33H33FN2O6/c1-21(2)32-31(42-32,29(39)35-25-11-7-4-8-12-25)30(22-9-5-3-6-10-22)33(41-30,23-13-15-24(34)16-14-23)36(32)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-,30-,31+,32+,33+/m1/s1
InChIKeyKMBYMTZKFXXCHG-WSMYBRERSA-N
XLogP4.44
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide with MolForge

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Related Compounds

4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide
CID 71313457
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(1-phenylethyl)pyrrole-3-carboxamide
CID 142640579
(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 146312470
5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
CID 54102812
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
2-[6-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2-(2-methylpropyl)-5-phenyl-4H-pyridin-3-yl]-N-phenylacetamide
CID 59043182
5-(4-fluorophenyl)-N-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71515045
(1S,2S,4S,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
CID 93114463
(1R,2R,4R,5R)-4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
CID 98051843
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
5-(4-fluorophenyl)-1-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 157075928

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide?
The IUPAC name of (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide (CID 98453476) is (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide.
What is the SMILES notation for (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide?
The canonical SMILES for (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide is CC(C)[C@]12O[C@@]1(C(=O)Nc1ccccc1)[C@@]1(c3ccccc3)O[C@]1(c1ccc(F)cc1)N2CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide?
The InChIKey is KMBYMTZKFXXCHG-WSMYBRERSA-N. The full InChI is InChI=1S/C33H33FN2O6/c1-21(2)32-31(42-32,29(39)35-25-11-7-4-8-12-25)30(22-9-5-3-6-10-22)33(41-30,23-13-15-24(34)16-14-23)36(32)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-,30-,31+,32+,33+/m1/s1.
What are the key properties of (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide?
(1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S)-4-(4-fluorophenyl)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,2-diphenyl-6-propan-2-yl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide is sourced from PubChem (CID 98453476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).