11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C18H16ClFN4S — CID 71516707

IUPAC11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccc(F)cc4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C18H16ClFN4S/c1-9-13-15-16(25-18(13)22-10(2)14(9)19)17(23-24(15)3)21-8-11-4-6-12(20)7-5-11/h4-7H,8H2,1-3H3,(H,21,23)
InChIKeyNLPSMTDJQAEISO-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.20
Rot. Bonds3

About 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 71516707) has the molecular formula C18H16ClFN4S and a molecular weight of 374.87 g/mol. Its IUPAC name is 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID71516707
Molecular FormulaC18H16ClFN4S
Molecular Weight374.87 g/mol
Exact Mass374.08
IUPAC Name11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccc(F)cc4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C18H16ClFN4S/c1-9-13-15-16(25-18(13)22-10(2)14(9)19)17(23-24(15)3)21-8-11-4-6-12(20)7-5-11/h4-7H,8H2,1-3H3,(H,21,23)
InChIKeyNLPSMTDJQAEISO-UHFFFAOYSA-N
XLogP5.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89445242
11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452445
N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89445225
N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89445258
N-(cyclopentylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 155546304
N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89452852
10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89445156
N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89445204
11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89445249
11-chloro-N-[(2-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89445333
11-chloro-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 89445349
N-[(2-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452214

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 71516707) is 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(NCc4ccc(F)cc4)nn(C)c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is NLPSMTDJQAEISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4S/c1-9-13-15-16(25-18(13)22-10(2)14(9)19)17(23-24(15)3)21-8-11-4-6-12(20)7-5-11/h4-7H,8H2,1-3H3,(H,21,23).
What are the key properties of 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 374.87 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[(4-fluorophenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 71516707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).