N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

C25H36F2N6O2 — CID 155347500

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
SMILESCn1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)n1
InChIInChI=1S/C25H36F2N6O2/c1-25(26,27)17-35-24-8-5-19-10-13-33(14-11-22(19)30-24)12-9-18-3-6-20(7-4-18)29-23(34)15-21-16-28-32(2)31-21/h5,8,16,18,20H,3-4,6-7,9-15,17H2,1-2H3,(H,29,34)
InChIKeyGMBOTQWDHJOKAM-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.95
Rot. Bonds9

About N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (PubChem CID 155347500) has the molecular formula C25H36F2N6O2 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
PubChem CID155347500
Molecular FormulaC25H36F2N6O2
Molecular Weight490.60 g/mol
Exact Mass490.29
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
SMILESCn1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)n1
InChIInChI=1S/C25H36F2N6O2/c1-25(26,27)17-35-24-8-5-19-10-13-33(14-11-22(19)30-24)12-9-18-3-6-20(7-4-18)29-23(34)15-21-16-28-32(2)31-21/h5,8,16,18,20H,3-4,6-7,9-15,17H2,1-2H3,(H,29,34)
InChIKeyGMBOTQWDHJOKAM-UHFFFAOYSA-N
XLogP2.95
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (CID 155347500) is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is Cn1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)n1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
The InChIKey is GMBOTQWDHJOKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N6O2/c1-25(26,27)17-35-24-8-5-19-10-13-33(14-11-22(19)30-24)12-9-18-3-6-20(7-4-18)29-23(34)15-21-16-28-32(2)31-21/h5,8,16,18,20H,3-4,6-7,9-15,17H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide has a molecular weight of 490.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is sourced from PubChem (CID 155347500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).