N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C30H40FN5O2 — CID 155791912

IUPACN-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OCC(C)(C)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C30H40FN5O2/c1-30(2,31)20-38-28-12-9-22-14-17-36(18-15-26(22)33-28)16-13-21-7-10-23(11-8-21)32-29(37)24-5-4-6-27-25(24)19-35(3)34-27/h4-6,9,12,19,21,23H,7-8,10-11,13-18,20H2,1-3H3,(H,32,37)
InChIKeyNEIFIHLUPPCEQL-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.87
Rot. Bonds8

About N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 155791912) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
PubChem CID155791912
Molecular FormulaC30H40FN5O2
Molecular Weight521.68 g/mol
Exact Mass521.32
IUPAC NameN-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OCC(C)(C)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C30H40FN5O2/c1-30(2,31)20-38-28-12-9-22-14-17-36(18-15-26(22)33-28)16-13-21-7-10-23(11-8-21)32-29(37)24-5-4-6-27-25(24)19-35(3)34-27/h4-6,9,12,19,21,23H,7-8,10-11,13-18,20H2,1-3H3,(H,32,37)
InChIKeyNEIFIHLUPPCEQL-UHFFFAOYSA-N
XLogP4.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 155791912) is N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OCC(C)(C)F)nc5CC4)CC3)cccc2n1.
What is the InChIKey of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The InChIKey is NEIFIHLUPPCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-30(2,31)20-38-28-12-9-22-14-17-36(18-15-26(22)33-28)16-13-21-7-10-23(11-8-21)32-29(37)24-5-4-6-27-25(24)19-35(3)34-27/h4-6,9,12,19,21,23H,7-8,10-11,13-18,20H2,1-3H3,(H,32,37).
What are the key properties of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 4.87, 8 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-fluoro-2-methylpropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 155791912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).