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

C22H20FN7O2 — CID 71269871

IUPAC12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NOC(c1ccc(CN3CCC3)cc1)C2c1ncn[nH]1
InChIInChI=1S/C22H20FN7O2/c23-14-8-15-17-16(9-14)29-32-20(13-4-2-12(3-5-13)10-30-6-1-7-30)18(21-24-11-25-27-21)19(17)26-28-22(15)31/h2-5,8-9,11,18,20,29H,1,6-7,10H2,(H,28,31)(H,24,25,27)
InChIKeyWRSQUJFKJMHAAV-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.62
Rot. Bonds4

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

12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71269871) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[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-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71269871
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NOC(c1ccc(CN3CCC3)cc1)C2c1ncn[nH]1
InChIInChI=1S/C22H20FN7O2/c23-14-8-15-17-16(9-14)29-32-20(13-4-2-12(3-5-13)10-30-6-1-7-30)18(21-24-11-25-27-21)19(17)26-28-22(15)31/h2-5,8-9,11,18,20,29H,1,6-7,10H2,(H,28,31)(H,24,25,27)
InChIKeyWRSQUJFKJMHAAV-UHFFFAOYSA-N
XLogP2.62
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[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-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[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-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71269871) is 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[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-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[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-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is O=c1[nH]nc2c3c(cc(F)cc13)NOC(c1ccc(CN3CCC3)cc1)C2c1ncn[nH]1.
What is the InChIKey of 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is WRSQUJFKJMHAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c23-14-8-15-17-16(9-14)29-32-20(13-4-2-12(3-5-13)10-30-6-1-7-30)18(21-24-11-25-27-21)19(17)26-28-22(15)31/h2-5,8-9,11,18,20,29H,1,6-7,10H2,(H,28,31)(H,24,25,27).
What are the key properties of 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 433.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 71269871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).