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

C19H15ClFN5S — CID 143192525

IUPACN-(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
SMILESCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C19H15ClFN5S/c1-2-26-8-12-15(25-26)6-4-11-16-18(22-9-23-19(16)27-17(11)12)24-10-3-5-14(21)13(20)7-10/h3,5,7-9H,2,4,6H2,1H3,(H,22,23,24)
InChIKeyLXZGRUZYDVODLW-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.21
Rot. Bonds3

About 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

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 (PubChem CID 143192525) has the molecular formula C19H15ClFN5S and a molecular weight of 399.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID143192525
Molecular FormulaC19H15ClFN5S
Molecular Weight399.88 g/mol
Exact Mass399.07
IUPAC NameN-(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
SMILESCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C19H15ClFN5S/c1-2-26-8-12-15(25-26)6-4-11-16-18(22-9-23-19(16)27-17(11)12)24-10-3-5-14(21)13(20)7-10/h3,5,7-9H,2,4,6H2,1H3,(H,22,23,24)
InChIKeyLXZGRUZYDVODLW-UHFFFAOYSA-N
XLogP5.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-fluorophenyl)-5-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;ethane;3-methylsulfinylpropan-1-amine
CID 143192584
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
4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one
CID 67273682
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
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-[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
(2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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-ol
CID 143192490
[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 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?
The InChIKey is LXZGRUZYDVODLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5S/c1-2-26-8-12-15(25-26)6-4-11-16-18(22-9-23-19(16)27-17(11)12)24-10-3-5-14(21)13(20)7-10/h3,5,7-9H,2,4,6H2,1H3,(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 399.88 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143192525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).