N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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

C22H17ClFN7S — CID 58346786

IUPACN-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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
SMILESFc1ccc(Nc2ncnc3sc4c(c23)CCc2nn(CCn3ccnc3)cc2-4)cc1Cl
InChIInChI=1S/C22H17ClFN7S/c23-16-9-13(1-3-17(16)24)28-21-19-14-2-4-18-15(20(14)32-22(19)27-11-26-21)10-31(29-18)8-7-30-6-5-25-12-30/h1,3,5-6,9-12H,2,4,7-8H2,(H,26,27,28)
InChIKeyYPEZGHCDHNHWRL-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.09
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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

N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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 (PubChem CID 58346786) has the molecular formula C22H17ClFN7S and a molecular weight of 465.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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
PubChem CID58346786
Molecular FormulaC22H17ClFN7S
Molecular Weight465.95 g/mol
Exact Mass465.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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
SMILESFc1ccc(Nc2ncnc3sc4c(c23)CCc2nn(CCn3ccnc3)cc2-4)cc1Cl
InChIInChI=1S/C22H17ClFN7S/c23-16-9-13(1-3-17(16)24)28-21-19-14-2-4-18-15(20(14)32-22(19)27-11-26-21)10-31(29-18)8-7-30-6-5-25-12-30/h1,3,5-6,9-12H,2,4,7-8H2,(H,26,27,28)
InChIKeyYPEZGHCDHNHWRL-UHFFFAOYSA-N
XLogP5.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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 with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-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 143192525
N-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-4-[2-(4-methylpiperazin-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 58346463
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-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-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
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
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
4-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(pyridin-3-ylmethyl)phenyl]-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 58346749
4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one
CID 67273682
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-[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
N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-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 58346647

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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 58346786) is N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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 is Fc1ccc(Nc2ncnc3sc4c(c23)CCc2nn(CCn3ccnc3)cc2-4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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?
The InChIKey is YPEZGHCDHNHWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7S/c23-16-9-13(1-3-17(16)24)28-21-19-14-2-4-18-15(20(14)32-22(19)27-11-26-21)10-31(29-18)8-7-30-6-5-25-12-30/h1,3,5-6,9-12H,2,4,7-8H2,(H,26,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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?
N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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 has a molecular weight of 465.95 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-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 is sourced from PubChem (CID 58346786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).