4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C18H17ClFN3O3 — CID 162441653

IUPAC4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ncc(Cl)cc1F)CCO2
InChIInChI=1S/C18H17ClFN3O3/c1-17(2)9-18(6-11(7-21)15(17)24)10-23(3-4-26-18)16(25)14-13(20)5-12(19)8-22-14/h5-6,8H,3-4,9-10H2,1-2H3
InChIKeyYHSYACRFHFSCLJ-UHFFFAOYSA-N
MW377.80 g/mol
LogP2.53
Rot. Bonds1

About 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162441653) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162441653
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ncc(Cl)cc1F)CCO2
InChIInChI=1S/C18H17ClFN3O3/c1-17(2)9-18(6-11(7-21)15(17)24)10-23(3-4-26-18)16(25)14-13(20)5-12(19)8-22-14/h5-6,8H,3-4,9-10H2,1-2H3
InChIKeyYHSYACRFHFSCLJ-UHFFFAOYSA-N
XLogP2.53
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162441653) is 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ncc(Cl)cc1F)CCO2.
What is the InChIKey of 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is YHSYACRFHFSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-17(2)9-18(6-11(7-21)15(17)24)10-23(3-4-26-18)16(25)14-13(20)5-12(19)8-22-14/h5-6,8H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 377.80 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-fluoropyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162441653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).