11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C27H26FN3O3S — CID 42794519

IUPAC11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCCOc1ccc(C(=O)N2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-3-14-34-20-10-8-18(9-11-20)26(32)30-13-12-21-23(16-30)35-25-24(21)27(33)31(17-29-25)15-19-6-4-5-7-22(19)28/h4-11,17H,2-3,12-16H2,1H3
InChIKeyLWTUGLYHEWMEOI-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.02
Rot. Bonds7

About 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42794519) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42794519
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCCOc1ccc(C(=O)N2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-3-14-34-20-10-8-18(9-11-20)26(32)30-13-12-21-23(16-30)35-25-24(21)27(33)31(17-29-25)15-19-6-4-5-7-22(19)28/h4-11,17H,2-3,12-16H2,1H3
InChIKeyLWTUGLYHEWMEOI-UHFFFAOYSA-N
XLogP5.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
11-(4-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795608
11-(2-fluorobenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794478
ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate
CID 45224956
11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7350212
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
6-(azepane-1-carbonyl)-3-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 5159967
(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23963765

Frequently Asked Questions

What is the IUPAC name of 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42794519) is 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCCOc1ccc(C(=O)N2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)cc1.
What is the InChIKey of 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is LWTUGLYHEWMEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-3-14-34-20-10-8-18(9-11-20)26(32)30-13-12-21-23(16-30)35-25-24(21)27(33)31(17-29-25)15-19-6-4-5-7-22(19)28/h4-11,17H,2-3,12-16H2,1H3.
What are the key properties of 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 491.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42794519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).