6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

C26H20F6N6O2 — CID 23594913

IUPAC6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
SMILESCc1ccccc1-c1nc(-n2cncn2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2
InChIInChI=1S/C26H20F6N6O2/c1-15-5-2-3-6-19(15)21-20-22(36-24(35-21)38-14-33-13-34-38)40-8-4-7-37(23(20)39)12-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h2-3,5-6,9-11,13-14H,4,7-8,12H2,1H3
InChIKeySBOHNQVAIKDVRR-UHFFFAOYSA-N
MW562.47 g/mol
LogP5.50
Rot. Bonds4

About 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (PubChem CID 23594913) has the molecular formula C26H20F6N6O2 and a molecular weight of 562.47 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.

Molecular Properties

Compound Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
PubChem CID23594913
Molecular FormulaC26H20F6N6O2
Molecular Weight562.47 g/mol
Exact Mass562.16
IUPAC Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
SMILESCc1ccccc1-c1nc(-n2cncn2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2
InChIInChI=1S/C26H20F6N6O2/c1-15-5-2-3-6-19(15)21-20-22(36-24(35-21)38-14-33-13-34-38)40-8-4-7-37(23(20)39)12-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h2-3,5-6,9-11,13-14H,4,7-8,12H2,1H3
InChIKeySBOHNQVAIKDVRR-UHFFFAOYSA-N
XLogP5.50
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (CID 23594913) is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.
What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is Cc1ccccc1-c1nc(-n2cncn2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2.
What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The InChIKey is SBOHNQVAIKDVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O2/c1-15-5-2-3-6-19(15)21-20-22(36-24(35-21)38-14-33-13-34-38)40-8-4-7-37(23(20)39)12-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h2-3,5-6,9-11,13-14H,4,7-8,12H2,1H3.
What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one has a molecular weight of 562.47 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is sourced from PubChem (CID 23594913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).