3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C38H38Cl2F2N4O6 — CID 69189673

IUPAC3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)C2C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CC3CCC2N3C(=O)O)C2CC2)c(Cl)cn1
InChIInChI=1S/C38H38Cl2F2N4O6/c1-50-14-2-3-23-15-22(29(39)18-43-23)19-45(24-6-7-24)37(47)34-28(16-25-8-13-33(34)46(25)38(48)49)21-4-9-26(10-5-21)51-20-27-17-32(44-52-27)35-30(41)11-12-31(42)36(35)40/h4-5,9-12,15,17-18,24-25,28,33-34H,2-3,6-8,13-14,16,19-20H2,1H3,(H,48,49)
InChIKeyVESQPYUTQUSASF-UHFFFAOYSA-N
MW755.65 g/mol
LogP8.29
Rot. Bonds13

About 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 69189673) has the molecular formula C38H38Cl2F2N4O6 and a molecular weight of 755.65 g/mol. Its IUPAC name is 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID69189673
Molecular FormulaC38H38Cl2F2N4O6
Molecular Weight755.65 g/mol
Exact Mass754.21
IUPAC Name3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)C2C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CC3CCC2N3C(=O)O)C2CC2)c(Cl)cn1
InChIInChI=1S/C38H38Cl2F2N4O6/c1-50-14-2-3-23-15-22(29(39)18-43-23)19-45(24-6-7-24)37(47)34-28(16-25-8-13-33(34)46(25)38(48)49)21-4-9-26(10-5-21)51-20-27-17-32(44-52-27)35-30(41)11-12-31(42)36(35)40/h4-5,9-12,15,17-18,24-25,28,33-34H,2-3,6-8,13-14,16,19-20H2,1H3,(H,48,49)
InChIKeyVESQPYUTQUSASF-UHFFFAOYSA-N
XLogP8.29
TPSA118.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.65
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 69189673) is 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COCCCc1cc(CN(C(=O)C2C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CC3CCC2N3C(=O)O)C2CC2)c(Cl)cn1.
What is the InChIKey of 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is VESQPYUTQUSASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2F2N4O6/c1-50-14-2-3-23-15-22(29(39)18-43-23)19-45(24-6-7-24)37(47)34-28(16-25-8-13-33(34)46(25)38(48)49)21-4-9-26(10-5-21)51-20-27-17-32(44-52-27)35-30(41)11-12-31(42)36(35)40/h4-5,9-12,15,17-18,24-25,28,33-34H,2-3,6-8,13-14,16,19-20H2,1H3,(H,48,49).
What are the key properties of 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 755.65 g/mol, XLogP of 8.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 69189673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).