3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one

C17H19ClF2N2O2 — CID 91795693

IUPAC3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one
SMILESO=C1CCC2(CCN1)CCN(C(=O)c1cc(F)c(F)cc1Cl)CC2
InChIInChI=1S/C17H19ClF2N2O2/c18-12-10-14(20)13(19)9-11(12)16(24)22-7-4-17(5-8-22)2-1-15(23)21-6-3-17/h9-10H,1-8H2,(H,21,23)
InChIKeyCNEDDAIOWCLNAS-UHFFFAOYSA-N
MW356.80 g/mol
LogP3.14
Rot. Bonds1

About 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one

3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one (PubChem CID 91795693) has the molecular formula C17H19ClF2N2O2 and a molecular weight of 356.80 g/mol. Its IUPAC name is 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one
PubChem CID91795693
Molecular FormulaC17H19ClF2N2O2
Molecular Weight356.80 g/mol
Exact Mass356.11
IUPAC Name3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one
SMILESO=C1CCC2(CCN1)CCN(C(=O)c1cc(F)c(F)cc1Cl)CC2
InChIInChI=1S/C17H19ClF2N2O2/c18-12-10-14(20)13(19)9-11(12)16(24)22-7-4-17(5-8-22)2-1-15(23)21-6-3-17/h9-10H,1-8H2,(H,21,23)
InChIKeyCNEDDAIOWCLNAS-UHFFFAOYSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one?
The IUPAC name of 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one (CID 91795693) is 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one is O=C1CCC2(CCN1)CCN(C(=O)c1cc(F)c(F)cc1Cl)CC2.
What is the InChIKey of 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one?
The InChIKey is CNEDDAIOWCLNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N2O2/c18-12-10-14(20)13(19)9-11(12)16(24)22-7-4-17(5-8-22)2-1-15(23)21-6-3-17/h9-10H,1-8H2,(H,21,23).
What are the key properties of 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one?
3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one has a molecular weight of 356.80 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-difluorobenzoyl)-3,10-diazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 91795693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).