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

C30H28ClFN6O4S — CID 58346570

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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide
SMILESO=C(Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)N(CCO)CCO
InChIInChI=1S/C30H28ClFN6O4S/c31-23-13-20(4-7-25(23)42-16-18-2-1-3-19(32)12-18)35-29-27-21-5-6-24-22(28(21)43-30(27)34-17-33-29)14-38(36-24)15-26(41)37(8-10-39)9-11-40/h1-4,7,12-14,17,39-40H,5-6,8-11,15-16H2,(H,33,34,35)
InChIKeyVSAMLKUWCRRUIL-UHFFFAOYSA-N
MW623.11 g/mol
LogP4.58
Rot. Bonds11

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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 58346570) has the molecular formula C30H28ClFN6O4S and a molecular weight of 623.11 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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide
PubChem CID58346570
Molecular FormulaC30H28ClFN6O4S
Molecular Weight623.11 g/mol
Exact Mass622.16
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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide
SMILESO=C(Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)N(CCO)CCO
InChIInChI=1S/C30H28ClFN6O4S/c31-23-13-20(4-7-25(23)42-16-18-2-1-3-19(32)12-18)35-29-27-21-5-6-24-22(28(21)43-30(27)34-17-33-29)14-38(36-24)15-26(41)37(8-10-39)9-11-40/h1-4,7,12-14,17,39-40H,5-6,8-11,15-16H2,(H,33,34,35)
InChIKeyVSAMLKUWCRRUIL-UHFFFAOYSA-N
XLogP4.58
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.11
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

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]-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
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
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
[(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-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate
CID 67312802
(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
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
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
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
[(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

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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide (CID 58346570) 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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide is O=C(Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)N(CCO)CCO.
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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The InChIKey is VSAMLKUWCRRUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O4S/c31-23-13-20(4-7-25(23)42-16-18-2-1-3-19(32)12-18)35-29-27-21-5-6-24-22(28(21)43-30(27)34-17-33-29)14-38(36-24)15-26(41)37(8-10-39)9-11-40/h1-4,7,12-14,17,39-40H,5-6,8-11,15-16H2,(H,33,34,35).
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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 623.11 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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),2,5,10,12,14-hexaen-4-yl]-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 58346570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).