4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C59H65F2N9O9S — CID 168954625

IUPAC4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
SMILESCc1ccccc1[C@@H]1CN([C@@H]2CCOc3cc(F)c(F)cc32)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
InChIInChI=1S/C59H65F2N9O9S/c1-36-4-2-3-5-42(36)53-34-67(48-14-25-78-54-30-46(61)45(60)29-44(48)54)20-21-68(53)40-31-59(32-40)15-18-66(19-16-59)39-6-8-43(50(27-39)69-49-13-24-77-35-55(49)79-58-52(69)26-38-10-17-62-56(38)64-58)57(71)65-80(74,75)41-7-9-47(51(28-41)70(72)73)63-33-37-11-22-76-23-12-37/h2-10,17,26-30,37,40,48-49,53,55,63H,11-16,18-25,31-35H2,1H3,(H,62,64)(H,65,71)/t48-,49+,53+,55+/m1/s1
InChIKeyRMVDIYZSSQMECY-WCTXCLLUSA-N
MW1114.29 g/mol
LogP9.33
Rot. Bonds12

About 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 168954625) has the molecular formula C59H65F2N9O9S and a molecular weight of 1114.29 g/mol. Its IUPAC name is 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
PubChem CID168954625
Molecular FormulaC59H65F2N9O9S
Molecular Weight1114.29 g/mol
Exact Mass1113.46
IUPAC Name4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
SMILESCc1ccccc1[C@@H]1CN([C@@H]2CCOc3cc(F)c(F)cc32)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
InChIInChI=1S/C59H65F2N9O9S/c1-36-4-2-3-5-42(36)53-34-67(48-14-25-78-54-30-46(61)45(60)29-44(48)54)20-21-68(53)40-31-59(32-40)15-18-66(19-16-59)39-6-8-43(50(27-39)69-49-13-24-77-35-55(49)79-58-52(69)26-38-10-17-62-56(38)64-58)57(71)65-80(74,75)41-7-9-47(51(28-41)70(72)73)63-33-37-11-22-76-23-12-37/h2-10,17,26-30,37,40,48-49,53,55,63H,11-16,18-25,31-35H2,1H3,(H,62,64)(H,65,71)/t48-,49+,53+,55+/m1/s1
InChIKeyRMVDIYZSSQMECY-WCTXCLLUSA-N
XLogP9.33
TPSA196.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.29
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

4-[2-[(2S)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954653
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-[(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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-4-(oxan-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 168954615
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)-4-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954668
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-[(2R)-4-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175908227
4-[2-[(2S)-2-(2-cyclobutylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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]sulfonylbenzamide
CID 164551414
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)-4-[(8S)-4-methoxy-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954466
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]-4-[2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 174234762
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-[(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-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171586767

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 168954625) is 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is Cc1ccccc1[C@@H]1CN([C@@H]2CCOc3cc(F)c(F)cc32)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.
What is the InChIKey of 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
The InChIKey is RMVDIYZSSQMECY-WCTXCLLUSA-N. The full InChI is InChI=1S/C59H65F2N9O9S/c1-36-4-2-3-5-42(36)53-34-67(48-14-25-78-54-30-46(61)45(60)29-44(48)54)20-21-68(53)40-31-59(32-40)15-18-66(19-16-59)39-6-8-43(50(27-39)69-49-13-24-77-35-55(49)79-58-52(69)26-38-10-17-62-56(38)64-58)57(71)65-80(74,75)41-7-9-47(51(28-41)70(72)73)63-33-37-11-22-76-23-12-37/h2-10,17,26-30,37,40,48-49,53,55,63H,11-16,18-25,31-35H2,1H3,(H,62,64)(H,65,71)/t48-,49+,53+,55+/m1/s1.
What are the key properties of 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 1114.29 g/mol, XLogP of 9.33, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-4-[(4R)-6,7-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 168954625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).