2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride

C18H19ClFN3O3S — CID 159468407

IUPAC2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
SMILESCl.NCCc1ccc(F)cc1.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H8N2O3S.C8H10FN.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;9-8-3-1-7(2-4-8)5-6-10;/h1-3H2,(H,14,15)(H,11,12,13);1-4H,5-6,10H2;1H
InChIKeyVOUVDQHZNQHOTP-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.92
Rot. Bonds3

About 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride

2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride (PubChem CID 159468407) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
PubChem CID159468407
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
SMILESCl.NCCc1ccc(F)cc1.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H8N2O3S.C8H10FN.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;9-8-3-1-7(2-4-8)5-6-10;/h1-3H2,(H,14,15)(H,11,12,13);1-4H,5-6,10H2;1H
InChIKeyVOUVDQHZNQHOTP-UHFFFAOYSA-N
XLogP2.92
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 161043875
6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 162253475
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159035512
2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620865
N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379713
(E)-3-(2,6-difluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912499
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
CID 16640307
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride (CID 159468407) is 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride is Cl.NCCc1ccc(F)cc1.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?
The InChIKey is VOUVDQHZNQHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S.C8H10FN.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;9-8-3-1-7(2-4-8)5-6-10;/h1-3H2,(H,14,15)(H,11,12,13);1-4H,5-6,10H2;1H.
What are the key properties of 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 159468407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).