(6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H25FN4O2S — CID 137235588

IUPAC(6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C26H25FN4O2S/c1-2-3-4-7-16-34-26-29-25(32)23-19-8-5-6-9-20(19)28-24(31(23)30-26)22-15-14-21(33-22)17-10-12-18(27)13-11-17/h5-6,8-15,24H,2-4,7,16H2,1H3,(H,29,30,32)/t24-/m1/s1
InChIKeyDIMCVCYPBPPMSH-XMMPIXPASA-N
MW476.58 g/mol
LogP4.54
Rot. Bonds7

About (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235588) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235588
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name(6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C26H25FN4O2S/c1-2-3-4-7-16-34-26-29-25(32)23-19-8-5-6-9-20(19)28-24(31(23)30-26)22-15-14-21(33-22)17-10-12-18(27)13-11-17/h5-6,8-15,24H,2-4,7,16H2,1H3,(H,29,30,32)/t24-/m1/s1
InChIKeyDIMCVCYPBPPMSH-XMMPIXPASA-N
XLogP4.54
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

N-{4-Acetyl-5-[5-(4-fluorophenyl)furan-2-YL]-4,5-dihydro-1,3,4-thiadiazol-2-YL}acetamide
CID 23613304
N-[(2R)-3-acetyl-2-[5-(4-fluorophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92499113
N-[(2S)-3-acetyl-2-[5-(4-fluorophenyl)furan-2-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92499114
6-[5-(4-Fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938831
6-[5-(4-Fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939016
6-[5-(4-Fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939026
3-Ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939104
10-Bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939121
7-Acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939224
7-Acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939365
7-Acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939443
3-[(2-Chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939546

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235588) is (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1.
What is the InChIKey of (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DIMCVCYPBPPMSH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-2-3-4-7-16-34-26-29-25(32)23-19-8-5-6-9-20(19)28-24(31(23)30-26)22-15-14-21(33-22)17-10-12-18(27)13-11-17/h5-6,8-15,24H,2-4,7,16H2,1H3,(H,29,30,32)/t24-/m1/s1.
What are the key properties of (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 476.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(4-fluorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).