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

C61H69F2N9O10S — CID 168954653

IUPAC4-[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
SMILESCC(C)Oc1ccccc1[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/C61H69F2N9O10S/c1-37(2)81-55-6-4-3-5-43(55)54-35-69(49-15-26-80-56-31-47(63)46(62)30-45(49)56)21-22-70(54)41-32-61(33-41)16-19-68(20-17-61)40-7-9-44(51(28-40)71-50-14-25-79-36-57(50)82-60-53(71)27-39-11-18-64-58(39)66-60)59(73)67-83(76,77)42-8-10-48(52(29-42)72(74)75)65-34-38-12-23-78-24-13-38/h3-11,18,27-31,37-38,41,49-50,54,57,65H,12-17,19-26,32-36H2,1-2H3,(H,64,66)(H,67,73)/t49-,50+,54-,57+/m1/s1
InChIKeyKTMMCLPBDROHLE-WDKSJCPKSA-N
MW1158.34 g/mol
LogP9.81
Rot. Bonds14

About 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

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 (PubChem CID 168954653) has the molecular formula C61H69F2N9O10S and a molecular weight of 1158.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID168954653
Molecular FormulaC61H69F2N9O10S
Molecular Weight1158.34 g/mol
Exact Mass1157.49
IUPAC Name4-[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
SMILESCC(C)Oc1ccccc1[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/C61H69F2N9O10S/c1-37(2)81-55-6-4-3-5-43(55)54-35-69(49-15-26-80-56-31-47(63)46(62)30-45(49)56)21-22-70(54)41-32-61(33-41)16-19-68(20-17-61)40-7-9-44(51(28-40)71-50-14-25-79-36-57(50)82-60-53(71)27-39-11-18-64-58(39)66-60)59(73)67-83(76,77)42-8-10-48(52(29-42)72(74)75)65-34-38-12-23-78-24-13-38/h3-11,18,27-31,37-38,41,49-50,54,57,65H,12-17,19-26,32-36H2,1-2H3,(H,64,66)(H,67,73)/t49-,50+,54-,57+/m1/s1
InChIKeyKTMMCLPBDROHLE-WDKSJCPKSA-N
XLogP9.81
TPSA206.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.34
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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
N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-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-[(3R)-3-(2-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 164551486
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-[(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
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-[(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
4-[2-[(2R)-4-(3,4-difluorophenyl)sulfonyl-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956287
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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-phenyl-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 168955924
4-[2-[(2R)-4-[(5R)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 175905501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccccc1[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-[(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?
The InChIKey is KTMMCLPBDROHLE-WDKSJCPKSA-N. The full InChI is InChI=1S/C61H69F2N9O10S/c1-37(2)81-55-6-4-3-5-43(55)54-35-69(49-15-26-80-56-31-47(63)46(62)30-45(49)56)21-22-70(54)41-32-61(33-41)16-19-68(20-17-61)40-7-9-44(51(28-40)71-50-14-25-79-36-57(50)82-60-53(71)27-39-11-18-64-58(39)66-60)59(73)67-83(76,77)42-8-10-48(52(29-42)72(74)75)65-34-38-12-23-78-24-13-38/h3-11,18,27-31,37-38,41,49-50,54,57,65H,12-17,19-26,32-36H2,1-2H3,(H,64,66)(H,67,73)/t49-,50+,54-,57+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1158.34 g/mol, XLogP of 9.81, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168954653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).