7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

C26H30FN7O2 — CID 89414394

IUPAC7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESO=C1C=C2C3=C(CNN2F)CC(c2ccc(CN4CCC4)cc2)C(c2ncnn2CCCO)C3=CN1
InChIInChI=1S/C26H30FN7O2/c27-34-22-12-23(36)28-14-21-24(22)19(13-30-34)11-20(25(21)26-29-16-31-33(26)9-2-10-35)18-5-3-17(4-6-18)15-32-7-1-8-32/h3-6,12,14,16,20,25,30,35H,1-2,7-11,13,15H2,(H,28,36)
InChIKeyYFVOOMUUDWQCTI-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.04
Rot. Bonds7

About 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (PubChem CID 89414394) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.

Molecular Properties

Compound Name7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
PubChem CID89414394
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESO=C1C=C2C3=C(CNN2F)CC(c2ccc(CN4CCC4)cc2)C(c2ncnn2CCCO)C3=CN1
InChIInChI=1S/C26H30FN7O2/c27-34-22-12-23(36)28-14-21-24(22)19(13-30-34)11-20(25(21)26-29-16-31-33(26)9-2-10-35)18-5-3-17(4-6-18)15-32-7-1-8-32/h3-6,12,14,16,20,25,30,35H,1-2,7-11,13,15H2,(H,28,36)
InChIKeyYFVOOMUUDWQCTI-UHFFFAOYSA-N
XLogP2.04
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The IUPAC name of 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (CID 89414394) is 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.
What is the SMILES notation for 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The canonical SMILES for 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is O=C1C=C2C3=C(CNN2F)CC(c2ccc(CN4CCC4)cc2)C(c2ncnn2CCCO)C3=CN1.
What is the InChIKey of 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The InChIKey is YFVOOMUUDWQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c27-34-22-12-23(36)28-14-21-24(22)19(13-30-34)11-20(25(21)26-29-16-31-33(26)9-2-10-35)18-5-3-17(4-6-18)15-32-7-1-8-32/h3-6,12,14,16,20,25,30,35H,1-2,7-11,13,15H2,(H,28,36).
What are the key properties of 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one has a molecular weight of 491.57 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(azetidin-1-ylmethyl)phenyl]-2-fluoro-8-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is sourced from PubChem (CID 89414394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).