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

C18H17FN4S — CID 89452214

IUPACN-[(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
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccccc3F)nn(C)c12
InChIInChI=1S/C18H17FN4S/c1-10-8-11(2)21-18-14(10)15-16(24-18)17(22-23(15)3)20-9-12-6-4-5-7-13(12)19/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyBMQXYOVPPDBQKM-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.55
Rot. Bonds3

About 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

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 (PubChem CID 89452214) has the molecular formula C18H17FN4S and a molecular weight of 340.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID89452214
Molecular FormulaC18H17FN4S
Molecular Weight340.43 g/mol
Exact Mass340.12
IUPAC NameN-[(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
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccccc3F)nn(C)c12
InChIInChI=1S/C18H17FN4S/c1-10-8-11(2)21-18-14(10)15-16(24-18)17(22-23(15)3)20-9-12-6-4-5-7-13(12)19/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyBMQXYOVPPDBQKM-UHFFFAOYSA-N
XLogP4.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

6-(5-amino-1-ethyl-3-(2-fluorophenyl)-1H-pyrazol-4-yl)-N-(R)-sec-butylbenzo[d]thiazol-2-amine
CID 15987405
N-(cyclopropylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 87057214
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
2-{4-allyl-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-4,6-dimethylthieno[2,3-b]pyridin-3-amine
CID 2816338
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]amino]propyl-dimethyl-amine
CID 3791336
N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 155557669
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
5-Methyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)pyrazol-3-amine
CID 703891
2-(4-Benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine
CID 2816342
4-[7-(Cyclopentylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazol-2-amine
CID 44439557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3F)nn(C)c12.
What is the InChIKey of 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?
The InChIKey is BMQXYOVPPDBQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S/c1-10-8-11(2)21-18-14(10)15-16(24-18)17(22-23(15)3)20-9-12-6-4-5-7-13(12)19/h4-8H,9H2,1-3H3,(H,20,22).
What are the key properties of 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?
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 has a molecular weight of 340.43 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89452214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).