[2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone

C21H24FN5O2 — CID 71610186

IUPAC[2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone
SMILESCc1nc2c3c(nn2c(C)c1F)CN(C(=O)c1ccccc1OCCN(C)C)C3
InChIInChI=1S/C21H24FN5O2/c1-13-19(22)14(2)27-20(23-13)16-11-26(12-17(16)24-27)21(28)15-7-5-6-8-18(15)29-10-9-25(3)4/h5-8H,9-12H2,1-4H3
InChIKeyYLNLWQSIZLFMMN-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.58
Rot. Bonds5

About [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone

[2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone (PubChem CID 71610186) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone.

Molecular Properties

Compound Name[2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone
PubChem CID71610186
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name[2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone
SMILESCc1nc2c3c(nn2c(C)c1F)CN(C(=O)c1ccccc1OCCN(C)C)C3
InChIInChI=1S/C21H24FN5O2/c1-13-19(22)14(2)27-20(23-13)16-11-26(12-17(16)24-27)21(28)15-7-5-6-8-18(15)29-10-9-25(3)4/h5-8H,9-12H2,1-4H3
InChIKeyYLNLWQSIZLFMMN-UHFFFAOYSA-N
XLogP2.58
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone?
The IUPAC name of [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone (CID 71610186) is [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone.
What is the SMILES notation for [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone?
The canonical SMILES for [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone is Cc1nc2c3c(nn2c(C)c1F)CN(C(=O)c1ccccc1OCCN(C)C)C3.
What is the InChIKey of [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone?
The InChIKey is YLNLWQSIZLFMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-13-19(22)14(2)27-20(23-13)16-11-26(12-17(16)24-27)21(28)15-7-5-6-8-18(15)29-10-9-25(3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone?
[2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone has a molecular weight of 397.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)ethoxy]phenyl]-(10-fluoro-9,11-dimethyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone is sourced from PubChem (CID 71610186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).