(1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone

C16H23FN4O2 — CID 131688199

IUPAC(1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone
SMILESCOCCn1cnc2c1CCN1CCN(C(=O)C3(F)CC3)CC21
InChIInChI=1S/C16H23FN4O2/c1-23-9-8-21-11-18-14-12(21)2-5-19-6-7-20(10-13(14)19)15(22)16(17)3-4-16/h11,13H,2-10H2,1H3
InChIKeyLZSZYZXLVUOEEJ-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.77
Rot. Bonds4

About (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone

(1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone (PubChem CID 131688199) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone
PubChem CID131688199
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name(1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone
SMILESCOCCn1cnc2c1CCN1CCN(C(=O)C3(F)CC3)CC21
InChIInChI=1S/C16H23FN4O2/c1-23-9-8-21-11-18-14-12(21)2-5-19-6-7-20(10-13(14)19)15(22)16(17)3-4-16/h11,13H,2-10H2,1H3
InChIKeyLZSZYZXLVUOEEJ-UHFFFAOYSA-N
XLogP0.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone?
The IUPAC name of (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone (CID 131688199) is (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone.
What is the SMILES notation for (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone?
The canonical SMILES for (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone is COCCn1cnc2c1CCN1CCN(C(=O)C3(F)CC3)CC21.
What is the InChIKey of (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone?
The InChIKey is LZSZYZXLVUOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-23-9-8-21-11-18-14-12(21)2-5-19-6-7-20(10-13(14)19)15(22)16(17)3-4-16/h11,13H,2-10H2,1H3.
What are the key properties of (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone?
(1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone has a molecular weight of 322.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[5-(2-methoxyethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]methanone is sourced from PubChem (CID 131688199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).