12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C25H27FN8O — CID 136511255

IUPAC12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NNC1c1ccc(CN2CCC2)cc1
InChIInChI=1S/C25H27FN8O/c1-2-8-34-24(27-14-28-34)21-22(16-6-4-15(5-7-16)13-33-9-3-10-33)30-29-19-12-17(26)11-18-20(19)23(21)31-32-25(18)35/h4-7,11-12,14,21-22,29-30H,2-3,8-10,13H2,1H3,(H,32,35)
InChIKeyMMMFONSBWRQVIV-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.07
Rot. Bonds6

About 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 136511255) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID136511255
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NNC1c1ccc(CN2CCC2)cc1
InChIInChI=1S/C25H27FN8O/c1-2-8-34-24(27-14-28-34)21-22(16-6-4-15(5-7-16)13-33-9-3-10-33)30-29-19-12-17(26)11-18-20(19)23(21)31-32-25(18)35/h4-7,11-12,14,21-22,29-30H,2-3,8-10,13H2,1H3,(H,32,35)
InChIKeyMMMFONSBWRQVIV-UHFFFAOYSA-N
XLogP3.07
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 136511255) is 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is CCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NNC1c1ccc(CN2CCC2)cc1.
What is the InChIKey of 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is MMMFONSBWRQVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-2-8-34-24(27-14-28-34)21-22(16-6-4-15(5-7-16)13-33-9-3-10-33)30-29-19-12-17(26)11-18-20(19)23(21)31-32-25(18)35/h4-7,11-12,14,21-22,29-30H,2-3,8-10,13H2,1H3,(H,32,35).
What are the key properties of 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 474.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 136511255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).