N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide

C28H34F2N4O3S — CID 145452182

IUPACN-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(/C=N/C(=O)c3cccc4c3NC(=O)C4)CC1)CC2
InChIInChI=1S/C28H34F2N4O3S/c1-28(29,30)17-37-27-32-22-10-13-34(14-11-23(22)38-27)12-9-18-5-7-19(8-6-18)16-31-26(36)21-4-2-3-20-15-24(35)33-25(20)21/h2-4,16,18-19H,5-15,17H2,1H3,(H,33,35)/b31-16+
InChIKeyZLFGBLDNLLKEFF-WCMJOSRZSA-N
MW544.67 g/mol
LogP5.18
Rot. Bonds8

About N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide

N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide (PubChem CID 145452182) has the molecular formula C28H34F2N4O3S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide
PubChem CID145452182
Molecular FormulaC28H34F2N4O3S
Molecular Weight544.67 g/mol
Exact Mass544.23
IUPAC NameN-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(/C=N/C(=O)c3cccc4c3NC(=O)C4)CC1)CC2
InChIInChI=1S/C28H34F2N4O3S/c1-28(29,30)17-37-27-32-22-10-13-34(14-11-23(22)38-27)12-9-18-5-7-19(8-6-18)16-31-26(36)21-4-2-3-20-15-24(35)33-25(20)21/h2-4,16,18-19H,5-15,17H2,1H3,(H,33,35)/b31-16+
InChIKeyZLFGBLDNLLKEFF-WCMJOSRZSA-N
XLogP5.18
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide?
The IUPAC name of N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide (CID 145452182) is N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide.
What is the SMILES notation for N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide?
The canonical SMILES for N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide is CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(/C=N/C(=O)c3cccc4c3NC(=O)C4)CC1)CC2.
What is the InChIKey of N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide?
The InChIKey is ZLFGBLDNLLKEFF-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H34F2N4O3S/c1-28(29,30)17-37-27-32-22-10-13-34(14-11-23(22)38-27)12-9-18-5-7-19(8-6-18)16-31-26(36)21-4-2-3-20-15-24(35)33-25(20)21/h2-4,16,18-19H,5-15,17H2,1H3,(H,33,35)/b31-16+.
What are the key properties of N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide?
N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 5.18, 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-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-oxo-1,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 145452182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).