N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide

C27H36F2N4O3 — CID 155791871

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide
SMILESCCn1c(C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cccc1=O
InChIInChI=1S/C27H36F2N4O3/c1-2-33-23(4-3-5-26(33)34)27(35)30-21-9-6-19(7-10-21)12-15-32-16-13-20-8-11-25(36-18-24(28)29)31-22(20)14-17-32/h3-5,8,11,19,21,24H,2,6-7,9-10,12-18H2,1H3,(H,30,35)
InChIKeyFNNXWXFDPGCSNX-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.69
Rot. Bonds9

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide (PubChem CID 155791871) has the molecular formula C27H36F2N4O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide
PubChem CID155791871
Molecular FormulaC27H36F2N4O3
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide
SMILESCCn1c(C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cccc1=O
InChIInChI=1S/C27H36F2N4O3/c1-2-33-23(4-3-5-26(33)34)27(35)30-21-9-6-19(7-10-21)12-15-32-16-13-20-8-11-25(36-18-24(28)29)31-22(20)14-17-32/h3-5,8,11,19,21,24H,2,6-7,9-10,12-18H2,1H3,(H,30,35)
InChIKeyFNNXWXFDPGCSNX-UHFFFAOYSA-N
XLogP3.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide (CID 155791871) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide is CCn1c(C(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)cccc1=O.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide?
The InChIKey is FNNXWXFDPGCSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O3/c1-2-33-23(4-3-5-26(33)34)27(35)30-21-9-6-19(7-10-21)12-15-32-16-13-20-8-11-25(36-18-24(28)29)31-22(20)14-17-32/h3-5,8,11,19,21,24H,2,6-7,9-10,12-18H2,1H3,(H,30,35).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 155791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).