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

C29H37F2N5O2 — CID 165112403

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide
SMILESCn1cc2c(CC(=O)NC3CCC(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C29H37F2N5O2/c1-35-18-24-22(3-2-4-26(24)34-35)17-28(37)32-23-8-5-20(6-9-23)11-14-36-15-12-21-7-10-29(38-19-27(30)31)33-25(21)13-16-36/h2-4,7,10,18,20,23,27H,5-6,8-9,11-17,19H2,1H3,(H,32,37)
InChIKeyRRJQXEPYGACJSE-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.32
Rot. Bonds9

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

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide (PubChem CID 165112403) has the molecular formula C29H37F2N5O2 and a molecular weight of 525.64 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]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide
PubChem CID165112403
Molecular FormulaC29H37F2N5O2
Molecular Weight525.64 g/mol
Exact Mass525.29
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide
SMILESCn1cc2c(CC(=O)NC3CCC(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C29H37F2N5O2/c1-35-18-24-22(3-2-4-26(24)34-35)17-28(37)32-23-8-5-20(6-9-23)11-14-36-15-12-21-7-10-29(38-19-27(30)31)33-25(21)13-16-36/h2-4,7,10,18,20,23,27H,5-6,8-9,11-17,19H2,1H3,(H,32,37)
InChIKeyRRJQXEPYGACJSE-UHFFFAOYSA-N
XLogP4.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.32
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]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide with MolForge

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Related Compounds

CID 138670655
CID 138670655
CID 138670740
CID 138670740
CID 138671152
CID 138671152
CID 138671187
CID 138671187
CID 138671231
CID 138671231
CID 138671480
CID 138671480
CID 146965941
CID 146965941
CID 155347272
CID 155347272
CID 155347405
CID 155347405
CID 155791868
CID 155791868
CID 155791869
CID 155791869
CID 155791891
CID 155791891

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]cyclohexyl]-2-(2-methylindazol-4-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]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide (CID 165112403) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-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]cyclohexyl]-2-(2-methylindazol-4-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]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide is Cn1cc2c(CC(=O)NC3CCC(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)cccc2n1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide?
The InChIKey is RRJQXEPYGACJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O2/c1-35-18-24-22(3-2-4-26(24)34-35)17-28(37)32-23-8-5-20(6-9-23)11-14-36-15-12-21-7-10-29(38-19-27(30)31)33-25(21)13-16-36/h2-4,7,10,18,20,23,27H,5-6,8-9,11-17,19H2,1H3,(H,32,37).
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]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide has a molecular weight of 525.64 g/mol, XLogP of 4.32, 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]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide is sourced from PubChem (CID 165112403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).