1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone

C21H24F3N3O — CID 58375234

IUPAC1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)[C@H]2Cc3cc4[nH]c(C5CC5)nc4cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C21H24F3N3O/c1-19(2)16-9-12-8-14-15(26-17(25-14)11-4-5-11)10-13(12)20(19,3)6-7-27(16)18(28)21(22,23)24/h8,10-11,16H,4-7,9H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyQHLYDCNXYIVQSR-UZLBHIALSA-N
MW391.44 g/mol
LogP4.44
Rot. Bonds1

About 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone

1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone (PubChem CID 58375234) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone
PubChem CID58375234
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)[C@H]2Cc3cc4[nH]c(C5CC5)nc4cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C21H24F3N3O/c1-19(2)16-9-12-8-14-15(26-17(25-14)11-4-5-11)10-13(12)20(19,3)6-7-27(16)18(28)21(22,23)24/h8,10-11,16H,4-7,9H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyQHLYDCNXYIVQSR-UZLBHIALSA-N
XLogP4.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone (CID 58375234) is 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone is CC1(C)[C@H]2Cc3cc4[nH]c(C5CC5)nc4cc3[C@]1(C)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone?
The InChIKey is QHLYDCNXYIVQSR-UZLBHIALSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-19(2)16-9-12-8-14-15(26-17(25-14)11-4-5-11)10-13(12)20(19,3)6-7-27(16)18(28)21(22,23)24/h8,10-11,16H,4-7,9H2,1-3H3,(H,25,26)/t16-,20+/m1/s1.
What are the key properties of 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone?
1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone has a molecular weight of 391.44 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58375234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).