N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide

C48H68FN11O4S — CID 176992947

IUPACN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide
SMILESCOc1cc(OC2CCC(NC(=O)C3CCC(N4CCC5(CCN(c6ccc(C7=NC(CC8NCCO8)C8NNC(C)N8C8SC(C)C(C)C78)cc6F)CC5)C4)NN3)CC2)ccc1C#N
InChIInChI=1S/C48H68FN11O4S/c1-28-29(2)65-47-43(28)44(53-38(25-42-51-18-22-63-42)45-57-54-30(3)60(45)47)31-6-13-39(36(49)23-31)58-19-15-48(16-20-58)17-21-59(27-48)41-14-12-37(55-56-41)46(61)52-33-7-10-34(11-8-33)64-35-9-5-32(26-50)40(24-35)62-4/h5-6,9,13,23-24,28-30,33-34,37-38,41-43,45,47,51,54-57H,7-8,10-12,14-22,25,27H2,1-4H3,(H,52,61)
InChIKeyMEUWLIQBNOMIQL-UHFFFAOYSA-N
MW914.21 g/mol
LogP4.39
Rot. Bonds10

About N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide (PubChem CID 176992947) has the molecular formula C48H68FN11O4S and a molecular weight of 914.21 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide
PubChem CID176992947
Molecular FormulaC48H68FN11O4S
Molecular Weight914.21 g/mol
Exact Mass913.52
IUPAC NameN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide
SMILESCOc1cc(OC2CCC(NC(=O)C3CCC(N4CCC5(CCN(c6ccc(C7=NC(CC8NCCO8)C8NNC(C)N8C8SC(C)C(C)C78)cc6F)CC5)C4)NN3)CC2)ccc1C#N
InChIInChI=1S/C48H68FN11O4S/c1-28-29(2)65-47-43(28)44(53-38(25-42-51-18-22-63-42)45-57-54-30(3)60(45)47)31-6-13-39(36(49)23-31)58-19-15-48(16-20-58)17-21-59(27-48)41-14-12-37(55-56-41)46(61)52-33-7-10-34(11-8-33)64-35-9-5-32(26-50)40(24-35)62-4/h5-6,9,13,23-24,28-30,33-34,37-38,41-43,45,47,51,54-57H,7-8,10-12,14-22,25,27H2,1-4H3,(H,52,61)
InChIKeyMEUWLIQBNOMIQL-UHFFFAOYSA-N
XLogP4.39
TPSA162.81 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.21
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide (CID 176992947) is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide is COc1cc(OC2CCC(NC(=O)C3CCC(N4CCC5(CCN(c6ccc(C7=NC(CC8NCCO8)C8NNC(C)N8C8SC(C)C(C)C78)cc6F)CC5)C4)NN3)CC2)ccc1C#N.
What is the InChIKey of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide?
The InChIKey is MEUWLIQBNOMIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68FN11O4S/c1-28-29(2)65-47-43(28)44(53-38(25-42-51-18-22-63-42)45-57-54-30(3)60(45)47)31-6-13-39(36(49)23-31)58-19-15-48(16-20-58)17-21-59(27-48)41-14-12-37(55-56-41)46(61)52-33-7-10-34(11-8-33)64-35-9-5-32(26-50)40(24-35)62-4/h5-6,9,13,23-24,28-30,33-34,37-38,41-43,45,47,51,54-57H,7-8,10-12,14-22,25,27H2,1-4H3,(H,52,61).
What are the key properties of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide?
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide has a molecular weight of 914.21 g/mol, XLogP of 4.39, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[8-[2-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazolidin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]diazinane-3-carboxamide is sourced from PubChem (CID 176992947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).