(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone

C32H29F3N8O2 — CID 159008570

IUPAC(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)C1CC21)N1CC(F)(F)C1.O=C(c1nc2n(n1)C(c1ccccc1)C1CC21)N1CC(F)C1
InChIInChI=1S/C16H14F2N4O.C16H15FN4O/c17-16(18)7-21(8-16)15(23)13-19-14-11-6-10(11)12(22(14)20-13)9-4-2-1-3-5-9;17-10-7-20(8-10)16(22)14-18-15-12-6-11(12)13(21(15)19-14)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2;1-5,10-13H,6-8H2
InChIKeyJSFNVOVLHSEOPN-UHFFFAOYSA-N
MW614.63 g/mol
LogP3.85
Rot. Bonds4

About (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone

(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone (PubChem CID 159008570) has the molecular formula C32H29F3N8O2 and a molecular weight of 614.63 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone
PubChem CID159008570
Molecular FormulaC32H29F3N8O2
Molecular Weight614.63 g/mol
Exact Mass614.24
IUPAC Name(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)C1CC21)N1CC(F)(F)C1.O=C(c1nc2n(n1)C(c1ccccc1)C1CC21)N1CC(F)C1
InChIInChI=1S/C16H14F2N4O.C16H15FN4O/c17-16(18)7-21(8-16)15(23)13-19-14-11-6-10(11)12(22(14)20-13)9-4-2-1-3-5-9;17-10-7-20(8-10)16(22)14-18-15-12-6-11(12)13(21(15)19-14)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2;1-5,10-13H,6-8H2
InChIKeyJSFNVOVLHSEOPN-UHFFFAOYSA-N
XLogP3.85
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone (CID 159008570) is (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone is O=C(c1nc2n(n1)C(c1ccccc1)C1CC21)N1CC(F)(F)C1.O=C(c1nc2n(n1)C(c1ccccc1)C1CC21)N1CC(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone?
The InChIKey is JSFNVOVLHSEOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O.C16H15FN4O/c17-16(18)7-21(8-16)15(23)13-19-14-11-6-10(11)12(22(14)20-13)9-4-2-1-3-5-9;17-10-7-20(8-10)16(22)14-18-15-12-6-11(12)13(21(15)19-14)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2;1-5,10-13H,6-8H2.
What are the key properties of (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone?
(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone has a molecular weight of 614.63 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone is sourced from PubChem (CID 159008570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).