1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide

C23H29F3N4O3 — CID 138670370

IUPAC1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide
SMILESCCn1c(C(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)cccc1=O
InChIInChI=1S/C23H29F3N4O3/c1-2-30-19(6-5-7-21(30)31)22(32)27-12-3-4-13-29-14-10-17-8-9-20(28-18(17)11-15-29)33-16-23(24,25)26/h5-9H,2-4,10-16H2,1H3,(H,27,32)
InChIKeyPFXUOYFQTUCQIR-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.82
Rot. Bonds9

About 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide

1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide (PubChem CID 138670370) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide
PubChem CID138670370
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide
SMILESCCn1c(C(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)cccc1=O
InChIInChI=1S/C23H29F3N4O3/c1-2-30-19(6-5-7-21(30)31)22(32)27-12-3-4-13-29-14-10-17-8-9-20(28-18(17)11-15-29)33-16-23(24,25)26/h5-9H,2-4,10-16H2,1H3,(H,27,32)
InChIKeyPFXUOYFQTUCQIR-UHFFFAOYSA-N
XLogP2.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide?
The IUPAC name of 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide (CID 138670370) is 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide.
What is the SMILES notation for 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide?
The canonical SMILES for 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide is CCn1c(C(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)cccc1=O.
What is the InChIKey of 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide?
The InChIKey is PFXUOYFQTUCQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-2-30-19(6-5-7-21(30)31)22(32)27-12-3-4-13-29-14-10-17-8-9-20(28-18(17)11-15-29)33-16-23(24,25)26/h5-9H,2-4,10-16H2,1H3,(H,27,32).
What are the key properties of 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide?
1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-oxo-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]pyridine-2-carboxamide is sourced from PubChem (CID 138670370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).