7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C31H32Cl3FN4O3 — CID 68570930

IUPAC7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1ccc(F)c(OCCCc2coc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)C4CNCC(C3)N4)n2)c1Cl
InChIInChI=1S/C31H32Cl3FN4O3/c1-17-7-10-24(35)29(27(17)33)41-11-3-5-19-16-42-30(38-19)22-12-20-13-36-14-25(37-20)26(22)31(40)39(21-8-9-21)15-18-4-2-6-23(32)28(18)34/h2,4,6-7,10,16,20-21,25,36-37H,3,5,8-9,11-15H2,1H3
InChIKeyXWEAFIKMPQJYJB-UHFFFAOYSA-N
MW633.98 g/mol
LogP6.37
Rot. Bonds10

About 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 68570930) has the molecular formula C31H32Cl3FN4O3 and a molecular weight of 633.98 g/mol. Its IUPAC name is 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID68570930
Molecular FormulaC31H32Cl3FN4O3
Molecular Weight633.98 g/mol
Exact Mass632.15
IUPAC Name7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1ccc(F)c(OCCCc2coc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)C4CNCC(C3)N4)n2)c1Cl
InChIInChI=1S/C31H32Cl3FN4O3/c1-17-7-10-24(35)29(27(17)33)41-11-3-5-19-16-42-30(38-19)22-12-20-13-36-14-25(37-20)26(22)31(40)39(21-8-9-21)15-18-4-2-6-23(32)28(18)34/h2,4,6-7,10,16,20-21,25,36-37H,3,5,8-9,11-15H2,1H3
InChIKeyXWEAFIKMPQJYJB-UHFFFAOYSA-N
XLogP6.37
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.98
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 68570930) is 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1ccc(F)c(OCCCc2coc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)C4CNCC(C3)N4)n2)c1Cl.
What is the InChIKey of 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is XWEAFIKMPQJYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl3FN4O3/c1-17-7-10-24(35)29(27(17)33)41-11-3-5-19-16-42-30(38-19)22-12-20-13-36-14-25(37-20)26(22)31(40)39(21-8-9-21)15-18-4-2-6-23(32)28(18)34/h2,4,6-7,10,16,20-21,25,36-37H,3,5,8-9,11-15H2,1H3.
What are the key properties of 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 633.98 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 68570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).