2-[4-[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]piperidin-1-yl]propane-1,3-diol

C34H36ClFN6O3S — CID 58346644

IUPAC2-[4-[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]piperidin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCC(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C34H36ClFN6O3S/c35-28-15-24(4-7-30(28)45-19-22-2-1-3-23(36)14-22)39-33-31-26-5-6-29-27(32(26)46-34(31)38-20-37-33)16-42(40-29)13-10-21-8-11-41(12-9-21)25(17-43)18-44/h1-4,7,14-16,20-21,25,43-44H,5-6,8-13,17-19H2,(H,37,38,39)
InChIKeyGGXRFBMVAMDTLM-UHFFFAOYSA-N
MW663.22 g/mol
LogP6.22
Rot. Bonds11

About 2-[4-[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]piperidin-1-yl]propane-1,3-diol

2-[4-[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]piperidin-1-yl]propane-1,3-diol (PubChem CID 58346644) has the molecular formula C34H36ClFN6O3S and a molecular weight of 663.22 g/mol. Its IUPAC name is 2-[4-[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]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[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]piperidin-1-yl]propane-1,3-diol
PubChem CID58346644
Molecular FormulaC34H36ClFN6O3S
Molecular Weight663.22 g/mol
Exact Mass662.22
IUPAC Name2-[4-[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]piperidin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCC(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C34H36ClFN6O3S/c35-28-15-24(4-7-30(28)45-19-22-2-1-3-23(36)14-22)39-33-31-26-5-6-29-27(32(26)46-34(31)38-20-37-33)16-42(40-29)13-10-21-8-11-41(12-9-21)25(17-43)18-44/h1-4,7,14-16,20-21,25,43-44H,5-6,8-13,17-19H2,(H,37,38,39)
InChIKeyGGXRFBMVAMDTLM-UHFFFAOYSA-N
XLogP6.22
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[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]piperidin-1-yl]propane-1,3-diol with MolForge

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-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 58346728
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
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-ethylpiperazin-1-yl)ethyl]-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 58346429
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-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 58346766
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
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
(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),2,5,10,12,14-hexaen-4-yl]-3-piperidin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
CID 67313387
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
[(3S)-1-[(2R)-3-[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]-2-hydroxypropyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 67312558
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-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
CID 77264940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[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]piperidin-1-yl]propane-1,3-diol (CID 58346644) is 2-[4-[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]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[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]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[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]piperidin-1-yl]propane-1,3-diol is OCC(CO)N1CCC(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1.
What is the InChIKey of 2-[4-[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]piperidin-1-yl]propane-1,3-diol?
The InChIKey is GGXRFBMVAMDTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN6O3S/c35-28-15-24(4-7-30(28)45-19-22-2-1-3-23(36)14-22)39-33-31-26-5-6-29-27(32(26)46-34(31)38-20-37-33)16-42(40-29)13-10-21-8-11-41(12-9-21)25(17-43)18-44/h1-4,7,14-16,20-21,25,43-44H,5-6,8-13,17-19H2,(H,37,38,39).
What are the key properties of 2-[4-[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]piperidin-1-yl]propane-1,3-diol?
2-[4-[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]piperidin-1-yl]propane-1,3-diol has a molecular weight of 663.22 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 58346644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).