N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide

C28H36F2N4O2 — CID 155347453

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NC12CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)(CC1)CC2
InChIInChI=1S/C28H36F2N4O2/c1-20-22(3-2-15-31-20)26(35)33-28-11-8-27(9-12-28,10-13-28)14-18-34-16-6-21-4-5-25(36-19-24(29)30)32-23(21)7-17-34/h2-5,15,24H,6-14,16-19H2,1H3,(H,33,35)
InChIKeyUUBHNHBPLALWJT-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.74
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide (PubChem CID 155347453) has the molecular formula C28H36F2N4O2 and a molecular weight of 498.62 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]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide
PubChem CID155347453
Molecular FormulaC28H36F2N4O2
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NC12CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)(CC1)CC2
InChIInChI=1S/C28H36F2N4O2/c1-20-22(3-2-15-31-20)26(35)33-28-11-8-27(9-12-28,10-13-28)14-18-34-16-6-21-4-5-25(36-19-24(29)30)32-23(21)7-17-34/h2-5,15,24H,6-14,16-19H2,1H3,(H,33,35)
InChIKeyUUBHNHBPLALWJT-UHFFFAOYSA-N
XLogP4.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-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]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide (CID 155347453) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-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]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)NC12CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)(CC1)CC2.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide?
The InChIKey is UUBHNHBPLALWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O2/c1-20-22(3-2-15-31-20)26(35)33-28-11-8-27(9-12-28,10-13-28)14-18-34-16-6-21-4-5-25(36-19-24(29)30)32-23(21)7-17-34/h2-5,15,24H,6-14,16-19H2,1H3,(H,33,35).
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]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-bicyclo[2.2.2]octanyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155347453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).