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

C24H31F3N4O4 — CID 138671563

IUPAC2-(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
SMILESCc1cnc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)o1
InChIInChI=1S/C24H31F3N4O4/c1-16-13-28-23(35-16)12-21(32)29-18-3-4-19(33-14-18)7-10-31-9-6-17-2-5-22(30-20(17)8-11-31)34-15-24(25,26)27/h2,5,13,18-19H,3-4,6-12,14-15H2,1H3,(H,29,32)/t18-,19+/m0/s1
InChIKeyYXHDKJBFDWZXHB-RBUKOAKNSA-N
MW496.53 g/mol
LogP3.02
Rot. Bonds8

About 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

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 (PubChem CID 138671563) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID138671563
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC Name2-(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
SMILESCc1cnc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)o1
InChIInChI=1S/C24H31F3N4O4/c1-16-13-28-23(35-16)12-21(32)29-18-3-4-19(33-14-18)7-10-31-9-6-17-2-5-22(30-20(17)8-11-31)34-15-24(25,26)27/h2,5,13,18-19H,3-4,6-12,14-15H2,1H3,(H,29,32)/t18-,19+/m0/s1
InChIKeyYXHDKJBFDWZXHB-RBUKOAKNSA-N
XLogP3.02
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)o1.
What is the InChIKey of 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?
The InChIKey is YXHDKJBFDWZXHB-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-16-13-28-23(35-16)12-21(32)29-18-3-4-19(33-14-18)7-10-31-9-6-17-2-5-22(30-20(17)8-11-31)34-15-24(25,26)27/h2,5,13,18-19H,3-4,6-12,14-15H2,1H3,(H,29,32)/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138671563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).