(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone

C23H21F3N2O — CID 5300061

IUPAC(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3CCC1
InChIInChI=1S/C23H21F3N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20-21(17)27(19)11-12-28(20)22(29)15-6-8-16(9-7-15)23(24,25)26/h5-10,13,20H,2-4,11-12H2,1H3
InChIKeyHZMXMQULQJDLNJ-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.50
Rot. Bonds1

About (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone

(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 5300061) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID5300061
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3CCC1
InChIInChI=1S/C23H21F3N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20-21(17)27(19)11-12-28(20)22(29)15-6-8-16(9-7-15)23(24,25)26/h5-10,13,20H,2-4,11-12H2,1H3
InChIKeyHZMXMQULQJDLNJ-UHFFFAOYSA-N
XLogP5.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 5300061) is (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone is Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3CCC1.
What is the InChIKey of (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HZMXMQULQJDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20-21(17)27(19)11-12-28(20)22(29)15-6-8-16(9-7-15)23(24,25)26/h5-10,13,20H,2-4,11-12H2,1H3.
What are the key properties of (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone?
(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 398.43 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 5300061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).