N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C28H32F2N4O2S — CID 138671052

IUPACN-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2C[C@H]3CC[C@@H]2c2nc(OCC(F)F)sc23)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H32F2N4O2S/c29-24(30)16-36-28-33-25-23-11-8-18(26(25)37-28)15-34(23)14-12-17-6-9-19(10-7-17)32-27(35)21-3-1-5-22-20(21)4-2-13-31-22/h1-5,13,17-19,23-24H,6-12,14-16H2,(H,32,35)/t17?,18-,19?,23-/m1/s1
InChIKeyCBVPIRQHTXBOJR-IYUGEKBFSA-N
MW526.65 g/mol
LogP5.95
Rot. Bonds8

About N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671052) has the molecular formula C28H32F2N4O2S and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671052
Molecular FormulaC28H32F2N4O2S
Molecular Weight526.65 g/mol
Exact Mass526.22
IUPAC NameN-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2C[C@H]3CC[C@@H]2c2nc(OCC(F)F)sc23)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H32F2N4O2S/c29-24(30)16-36-28-33-25-23-11-8-18(26(25)37-28)15-34(23)14-12-17-6-9-19(10-7-17)32-27(35)21-3-1-5-22-20(21)4-2-13-31-22/h1-5,13,17-19,23-24H,6-12,14-16H2,(H,32,35)/t17?,18-,19?,23-/m1/s1
InChIKeyCBVPIRQHTXBOJR-IYUGEKBFSA-N
XLogP5.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671052) is N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2C[C@H]3CC[C@@H]2c2nc(OCC(F)F)sc23)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is CBVPIRQHTXBOJR-IYUGEKBFSA-N. The full InChI is InChI=1S/C28H32F2N4O2S/c29-24(30)16-36-28-33-25-23-11-8-18(26(25)37-28)15-34(23)14-12-17-6-9-19(10-7-17)32-27(35)21-3-1-5-22-20(21)4-2-13-31-22/h1-5,13,17-19,23-24H,6-12,14-16H2,(H,32,35)/t17?,18-,19?,23-/m1/s1.
What are the key properties of N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 526.65 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1R,7R)-4-(2,2-difluoroethoxy)-3-thia-5,8-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-8-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).