3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

C14H18ClF2N3 — CID 24959637

IUPAC3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESFC1(F)CCN(c2nc3c(cc2Cl)CCNCC3)CC1
InChIInChI=1S/C14H18ClF2N3/c15-11-9-10-1-5-18-6-2-12(10)19-13(11)20-7-3-14(16,17)4-8-20/h9,18H,1-8H2
InChIKeyOQRYYLBNNDHZPF-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.66
Rot. Bonds1

About 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (PubChem CID 24959637) has the molecular formula C14H18ClF2N3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
PubChem CID24959637
Molecular FormulaC14H18ClF2N3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESFC1(F)CCN(c2nc3c(cc2Cl)CCNCC3)CC1
InChIInChI=1S/C14H18ClF2N3/c15-11-9-10-1-5-18-6-2-12(10)19-13(11)20-7-3-14(16,17)4-8-20/h9,18H,1-8H2
InChIKeyOQRYYLBNNDHZPF-UHFFFAOYSA-N
XLogP2.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The IUPAC name of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (CID 24959637) is 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.
What is the SMILES notation for 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The canonical SMILES for 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is FC1(F)CCN(c2nc3c(cc2Cl)CCNCC3)CC1.
What is the InChIKey of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The InChIKey is OQRYYLBNNDHZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N3/c15-11-9-10-1-5-18-6-2-12(10)19-13(11)20-7-3-14(16,17)4-8-20/h9,18H,1-8H2.
What are the key properties of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine has a molecular weight of 301.77 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is sourced from PubChem (CID 24959637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).