2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide

C33H27ClFN7O2S — CID 58346508

IUPAC2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide
SMILESCNc1ccc(NC(=O)Cn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)cc1
InChIInChI=1S/C33H27ClFN7O2S/c1-36-21-5-7-22(8-6-21)40-29(43)16-42-27-11-10-24-30-32(37-18-38-33(30)45-31(24)25(27)15-39-42)41-23-9-12-28(26(34)14-23)44-17-19-3-2-4-20(35)13-19/h2-9,12-15,18,36H,10-11,16-17H2,1H3,(H,40,43)(H,37,38,41)
InChIKeyFOLPUUADUAIBRR-UHFFFAOYSA-N
MW640.14 g/mol
LogP7.45
Rot. Bonds9

About 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide

2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide (PubChem CID 58346508) has the molecular formula C33H27ClFN7O2S and a molecular weight of 640.14 g/mol. Its IUPAC name is 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide
PubChem CID58346508
Molecular FormulaC33H27ClFN7O2S
Molecular Weight640.14 g/mol
Exact Mass639.16
IUPAC Name2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide
SMILESCNc1ccc(NC(=O)Cn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)cc1
InChIInChI=1S/C33H27ClFN7O2S/c1-36-21-5-7-22(8-6-21)40-29(43)16-42-27-11-10-24-30-32(37-18-38-33(30)45-31(24)25(27)15-39-42)41-23-9-12-28(26(34)14-23)44-17-19-3-2-4-20(35)13-19/h2-9,12-15,18,36H,10-11,16-17H2,1H3,(H,40,43)(H,37,38,41)
InChIKeyFOLPUUADUAIBRR-UHFFFAOYSA-N
XLogP7.45
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide with MolForge

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346409
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346579
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346696
(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
CID 67313423
(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(2-methoxyethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
CID 67312113
[(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate
CID 67312919
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
CID 158741793
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-N,N-dimethylacetamide
CID 58346482
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 58346570
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone
CID 58346784
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-prop-2-enyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346616
1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 76768766

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide?
The IUPAC name of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide (CID 58346508) is 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide.
What is the SMILES notation for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide?
The canonical SMILES for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide is CNc1ccc(NC(=O)Cn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)cc1.
What is the InChIKey of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide?
The InChIKey is FOLPUUADUAIBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN7O2S/c1-36-21-5-7-22(8-6-21)40-29(43)16-42-27-11-10-24-30-32(37-18-38-33(30)45-31(24)25(27)15-39-42)41-23-9-12-28(26(34)14-23)44-17-19-3-2-4-20(35)13-19/h2-9,12-15,18,36H,10-11,16-17H2,1H3,(H,40,43)(H,37,38,41).
What are the key properties of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide?
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide has a molecular weight of 640.14 g/mol, XLogP of 7.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide is sourced from PubChem (CID 58346508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).