1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone

C16H13F3N2O — CID 90707485

IUPAC1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1c2c(cc3ncccc13)C1CNCC2C1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)15(22)14-10-2-1-3-21-12(10)5-11-8-4-9(13(11)14)7-20-6-8/h1-3,5,8-9,20H,4,6-7H2
InChIKeyPXMKPRCKKQYYMY-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.15
Rot. Bonds1

About 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone

1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone (PubChem CID 90707485) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone
PubChem CID90707485
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1c2c(cc3ncccc13)C1CNCC2C1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)15(22)14-10-2-1-3-21-12(10)5-11-8-4-9(13(11)14)7-20-6-8/h1-3,5,8-9,20H,4,6-7H2
InChIKeyPXMKPRCKKQYYMY-UHFFFAOYSA-N
XLogP3.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone (CID 90707485) is 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone is O=C(c1c2c(cc3ncccc13)C1CNCC2C1)C(F)(F)F.
What is the InChIKey of 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone?
The InChIKey is PXMKPRCKKQYYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)15(22)14-10-2-1-3-21-12(10)5-11-8-4-9(13(11)14)7-20-6-8/h1-3,5,8-9,20H,4,6-7H2.
What are the key properties of 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone?
1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone has a molecular weight of 306.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 90707485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).