2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C54H65FN8O9S — CID 175757078

IUPAC2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
SMILESCC(C)c1ccccc1[C@@H]1COCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4c5cc6c(F)c[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
InChIInChI=1S/C54H65FN8O9S/c1-33(2)37-6-4-5-7-38(37)41-29-70-22-14-44(41)61-31-54(32-61)18-20-60(21-19-54)35-8-10-39(46(24-35)62-45-15-23-71-30-49(45)72-52-48(62)26-40-42(55)28-57-50(40)58-52)51(64)59-73(68,69)36-9-11-43(47(25-36)63(66)67)56-27-34-12-16-53(3,65)17-13-34/h4-11,24-26,28,33-34,41,44-45,49,56,65H,12-23,27,29-32H2,1-3H3,(H,57,58)(H,59,64)/t34?,41-,44-,45-,49-,53?/m0/s1
InChIKeyPQGWUAJBWPGLQA-UATRGZJOSA-N
MW1021.23 g/mol
LogP8.37
Rot. Bonds12

About 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 175757078) has the molecular formula C54H65FN8O9S and a molecular weight of 1021.23 g/mol. Its IUPAC name is 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

Compound Name2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
PubChem CID175757078
Molecular FormulaC54H65FN8O9S
Molecular Weight1021.23 g/mol
Exact Mass1020.46
IUPAC Name2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
SMILESCC(C)c1ccccc1[C@@H]1COCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4c5cc6c(F)c[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
InChIInChI=1S/C54H65FN8O9S/c1-33(2)37-6-4-5-7-38(37)41-29-70-22-14-44(41)61-31-54(32-61)18-20-60(21-19-54)35-8-10-39(46(24-35)62-45-15-23-71-30-49(45)72-52-48(62)26-40-42(55)28-57-50(40)58-52)51(64)59-73(68,69)36-9-11-43(47(25-36)63(66)67)56-27-34-12-16-53(3,65)17-13-34/h4-11,24-26,28,33-34,41,44-45,49,56,65H,12-23,27,29-32H2,1-3H3,(H,57,58)(H,59,64)/t34?,41-,44-,45-,49-,53?/m0/s1
InChIKeyPQGWUAJBWPGLQA-UATRGZJOSA-N
XLogP8.37
TPSA204.73 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.23
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide with MolForge

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Related Compounds

2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
CID 168760617
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 164551243
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R,5R)-5-methyl-3-(2-methylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234821
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234754
2-[(6-chloro-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
CID 168760693
4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 168760253
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-yloxyphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171990762
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954481
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954690
2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
CID 168760682
2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
CID 156539052
4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175757069

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?
The IUPAC name of 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 175757078) is 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.
What is the SMILES notation for 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?
The canonical SMILES for 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1COCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4c5cc6c(F)c[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.
What is the InChIKey of 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?
The InChIKey is PQGWUAJBWPGLQA-UATRGZJOSA-N. The full InChI is InChI=1S/C54H65FN8O9S/c1-33(2)37-6-4-5-7-38(37)41-29-70-22-14-44(41)61-31-54(32-61)18-20-60(21-19-54)35-8-10-39(46(24-35)62-45-15-23-71-30-49(45)72-52-48(62)26-40-42(55)28-57-50(40)58-52)51(64)59-73(68,69)36-9-11-43(47(25-36)63(66)67)56-27-34-12-16-53(3,65)17-13-34/h4-11,24-26,28,33-34,41,44-45,49,56,65H,12-23,27,29-32H2,1-3H3,(H,57,58)(H,59,64)/t34?,41-,44-,45-,49-,53?/m0/s1.
What are the key properties of 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?
2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1021.23 g/mol, XLogP of 8.37, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8S)-13-fluoro-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3S,4S)-3-(2-propan-2-ylphenyl)oxan-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 175757078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).