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

C26H35F3N4O4 — CID 155791895

IUPACN-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
SMILESCOC(CN1CCc2ccc(OCC(F)(F)F)nc2CC1)C1CCC(NC(=O)Cc2cnc(C)o2)CC1
InChIInChI=1S/C26H35F3N4O4/c1-17-30-14-21(37-17)13-24(34)31-20-6-3-19(4-7-20)23(35-2)15-33-11-9-18-5-8-25(32-22(18)10-12-33)36-16-26(27,28)29/h5,8,14,19-20,23H,3-4,6-7,9-13,15-16H2,1-2H3,(H,31,34)
InChIKeyUMQFQWLGNZXTCR-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.65
Rot. Bonds9

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

N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide (PubChem CID 155791895) has the molecular formula C26H35F3N4O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
PubChem CID155791895
Molecular FormulaC26H35F3N4O4
Molecular Weight524.58 g/mol
Exact Mass524.26
IUPAC NameN-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
SMILESCOC(CN1CCc2ccc(OCC(F)(F)F)nc2CC1)C1CCC(NC(=O)Cc2cnc(C)o2)CC1
InChIInChI=1S/C26H35F3N4O4/c1-17-30-14-21(37-17)13-24(34)31-20-6-3-19(4-7-20)23(35-2)15-33-11-9-18-5-8-25(32-22(18)10-12-33)36-16-26(27,28)29/h5,8,14,19-20,23H,3-4,6-7,9-13,15-16H2,1-2H3,(H,31,34)
InChIKeyUMQFQWLGNZXTCR-UHFFFAOYSA-N
XLogP3.65
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
The IUPAC name of N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide (CID 155791895) is N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
The canonical SMILES for N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide is COC(CN1CCc2ccc(OCC(F)(F)F)nc2CC1)C1CCC(NC(=O)Cc2cnc(C)o2)CC1.
What is the InChIKey of N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
The InChIKey is UMQFQWLGNZXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O4/c1-17-30-14-21(37-17)13-24(34)31-20-6-3-19(4-7-20)23(35-2)15-33-11-9-18-5-8-25(32-22(18)10-12-33)36-16-26(27,28)29/h5,8,14,19-20,23H,3-4,6-7,9-13,15-16H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide?
N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide has a molecular weight of 524.58 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-methoxy-2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide is sourced from PubChem (CID 155791895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).