3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C27H29ClFN3O4 — CID 46207523

IUPAC3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)CC(c2ccc(OCc4ccc(F)cc4)c(Cl)c2)CO3)c1C
InChIInChI=1S/C27H29ClFN3O4/c1-17-18(2)31-36-25(17)30-26(33)32-11-9-27(10-12-32)14-21(16-35-27)20-5-8-24(23(28)13-20)34-15-19-3-6-22(29)7-4-19/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,30,33)
InChIKeyMEKYTESPIHMQBX-UHFFFAOYSA-N
MW514.00 g/mol
LogP6.23
Rot. Bonds5

About 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 46207523) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID46207523
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Name3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)CC(c2ccc(OCc4ccc(F)cc4)c(Cl)c2)CO3)c1C
InChIInChI=1S/C27H29ClFN3O4/c1-17-18(2)31-36-25(17)30-26(33)32-11-9-27(10-12-32)14-21(16-35-27)20-5-8-24(23(28)13-20)34-15-19-3-6-22(29)7-4-19/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,30,33)
InChIKeyMEKYTESPIHMQBX-UHFFFAOYSA-N
XLogP6.23
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 46207523) is 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is Cc1noc(NC(=O)N2CCC3(CC2)CC(c2ccc(OCc4ccc(F)cc4)c(Cl)c2)CO3)c1C.
What is the InChIKey of 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is MEKYTESPIHMQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-17-18(2)31-36-25(17)30-26(33)32-11-9-27(10-12-32)14-21(16-35-27)20-5-8-24(23(28)13-20)34-15-19-3-6-22(29)7-4-19/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,30,33).
What are the key properties of 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46207523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).