N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide

C25H33F3N4O3 — CID 155791876

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)o1
InChIInChI=1S/C25H33F3N4O3/c1-17-29-15-20(35-17)14-23(33)30-19-4-8-25(28,9-5-19)10-13-32-11-6-18-2-3-24(34-16-22(26)27)31-21(18)7-12-32/h2-3,15,19,22H,4-14,16H2,1H3,(H,30,33)
InChIKeyAFUSDDXNVRXJFU-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.82
Rot. Bonds9

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide (PubChem CID 155791876) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 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]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
PubChem CID155791876
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)o1
InChIInChI=1S/C25H33F3N4O3/c1-17-29-15-20(35-17)14-23(33)30-19-4-8-25(28,9-5-19)10-13-32-11-6-18-2-3-24(34-16-22(26)27)31-21(18)7-12-32/h2-3,15,19,22H,4-14,16H2,1H3,(H,30,33)
InChIKeyAFUSDDXNVRXJFU-UHFFFAOYSA-N
XLogP3.82
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.82
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]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide with MolForge

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Related Compounds

2-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 57948490
ALP-POS-ced8ea4d-12
CID 156906590
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 138670740
2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
CID 138670790
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 138671520
2-(5-methyl-1,3-oxazol-2-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
CID 138671563
2-(2-methyl-1,3-oxazol-5-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
CID 138671962
N-[4-[2-[2-(2,2-difluoroethoxy)-3-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
CID 146895103
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-fluoro-1-methylpyrazol-4-yl)acetamide
CID 146965941
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methylpyrazin-2-yl)oxyacetamide
CID 148266143
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 155347244
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
CID 155347253

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]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide (CID 155791876) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide.
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]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide is Cc1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)o1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
The InChIKey is AFUSDDXNVRXJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-17-29-15-20(35-17)14-23(33)30-19-4-8-25(28,9-5-19)10-13-32-11-6-18-2-3-24(34-16-22(26)27)31-21(18)7-12-32/h2-3,15,19,22H,4-14,16H2,1H3,(H,30,33).
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]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide has a molecular weight of 494.56 g/mol, XLogP of 3.82, 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]-4-fluorocyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide is sourced from PubChem (CID 155791876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).