10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C28H27FN4O3 — CID 3239071

IUPAC10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4F)CC3)c1)c1ccccc1O2
InChIInChI=1S/C28H27FN4O3/c1-28-18-23(21-9-2-5-12-25(21)36-28)30-27(35)33(28)20-8-6-7-19(17-20)26(34)32-15-13-31(14-16-32)24-11-4-3-10-22(24)29/h2-12,17,23H,13-16,18H2,1H3,(H,30,35)
InChIKeyHSVYLKSOPSSOMB-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.56
Rot. Bonds3

About 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 3239071) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID3239071
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4F)CC3)c1)c1ccccc1O2
InChIInChI=1S/C28H27FN4O3/c1-28-18-23(21-9-2-5-12-25(21)36-28)30-27(35)33(28)20-8-6-7-19(17-20)26(34)32-15-13-31(14-16-32)24-11-4-3-10-22(24)29/h2-12,17,23H,13-16,18H2,1H3,(H,30,35)
InChIKeyHSVYLKSOPSSOMB-UHFFFAOYSA-N
XLogP4.56
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 3239071) is 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4F)CC3)c1)c1ccccc1O2.
What is the InChIKey of 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is HSVYLKSOPSSOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-28-18-23(21-9-2-5-12-25(21)36-28)30-27(35)33(28)20-8-6-7-19(17-20)26(34)32-15-13-31(14-16-32)24-11-4-3-10-22(24)29/h2-12,17,23H,13-16,18H2,1H3,(H,30,35).
What are the key properties of 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 486.55 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 3239071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).