N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

C30H38F2N4O3 — CID 138671910

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OCC(C)(F)F)nc5CC4)CC3)cccc2C1=O
InChIInChI=1S/C30H38F2N4O3/c1-30(31,32)19-39-27-11-8-21-13-16-36(17-14-26(21)34-27)15-12-20-6-9-22(10-7-20)33-28(37)23-4-3-5-24-25(23)18-35(2)29(24)38/h3-5,8,11,20,22H,6-7,9-10,12-19H2,1-2H3,(H,33,37)
InChIKeyMSNNKJFHFNWHFR-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.48
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (PubChem CID 138671910) has the molecular formula C30H38F2N4O3 and a molecular weight of 540.66 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-methyl-1-oxo-3H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
PubChem CID138671910
Molecular FormulaC30H38F2N4O3
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OCC(C)(F)F)nc5CC4)CC3)cccc2C1=O
InChIInChI=1S/C30H38F2N4O3/c1-30(31,32)19-39-27-11-8-21-13-16-36(17-14-26(21)34-27)15-12-20-6-9-22(10-7-20)33-28(37)23-4-3-5-24-25(23)18-35(2)29(24)38/h3-5,8,11,20,22H,6-7,9-10,12-19H2,1-2H3,(H,33,37)
InChIKeyMSNNKJFHFNWHFR-UHFFFAOYSA-N
XLogP4.48
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide 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-methyl-1-oxo-3H-isoindole-4-carboxamide?
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-methyl-1-oxo-3H-isoindole-4-carboxamide (CID 138671910) is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.
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-methyl-1-oxo-3H-isoindole-4-carboxamide?
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-methyl-1-oxo-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OCC(C)(F)F)nc5CC4)CC3)cccc2C1=O.
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-methyl-1-oxo-3H-isoindole-4-carboxamide?
The InChIKey is MSNNKJFHFNWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4O3/c1-30(31,32)19-39-27-11-8-21-13-16-36(17-14-26(21)34-27)15-12-20-6-9-22(10-7-20)33-28(37)23-4-3-5-24-25(23)18-35(2)29(24)38/h3-5,8,11,20,22H,6-7,9-10,12-19H2,1-2H3,(H,33,37).
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-methyl-1-oxo-3H-isoindole-4-carboxamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-1-oxo-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).