11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C23H22FN4OS+ — CID 6972228

IUPAC11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(COc2ccc(F)cc2)nc2sc3c(c12)CC[NH+](Cc1ccccc1)C3
InChIInChI=1S/C23H21FN4OS/c24-16-6-8-17(9-7-16)29-14-20-26-22(25)21-18-10-11-28(12-15-4-2-1-3-5-15)13-19(18)30-23(21)27-20/h1-9H,10-14H2,(H2,25,26,27)/p+1
InChIKeyRCDCPTMKQYNDHA-UHFFFAOYSA-O
MW421.52 g/mol
LogP3.13
Rot. Bonds5

About 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 6972228) has the molecular formula C23H22FN4OS+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID6972228
Molecular FormulaC23H22FN4OS+
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESNc1nc(COc2ccc(F)cc2)nc2sc3c(c12)CC[NH+](Cc1ccccc1)C3
InChIInChI=1S/C23H21FN4OS/c24-16-6-8-17(9-7-16)29-14-20-26-22(25)21-18-10-11-28(12-15-4-2-1-3-5-15)13-19(18)30-23(21)27-20/h1-9H,10-14H2,(H2,25,26,27)/p+1
InChIKeyRCDCPTMKQYNDHA-UHFFFAOYSA-O
XLogP3.13
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 6958517
3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol
CID 7644429
13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7644105
2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124587
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053
(5S)-11-benzyl-5-(4-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270793
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696055
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
CID 24530247
(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7106660
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303
13-ethyl-4-[(4-fluorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19571564

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 6972228) is 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is Nc1nc(COc2ccc(F)cc2)nc2sc3c(c12)CC[NH+](Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is RCDCPTMKQYNDHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21FN4OS/c24-16-6-8-17(9-7-16)29-14-20-26-22(25)21-18-10-11-28(12-15-4-2-1-3-5-15)13-19(18)30-23(21)27-20/h1-9H,10-14H2,(H2,25,26,27)/p+1.
What are the key properties of 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 421.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 6972228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).