1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one

C20H21F3N6O2 — CID 146526795

IUPAC1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one
SMILESCC(C)n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1CN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C20H21F3N6O2/c1-9(2)29-12-7-28(13(30)5-20(21,22)23)6-11-16(27-31-17(11)10-3-4-10)14(12)15-18(24)25-8-26-19(15)29/h8-10H,3-7H2,1-2H3,(H2,24,25,26)
InChIKeyXFWLKCZFVRHGNM-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.92
Rot. Bonds3

About 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one

1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 146526795) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one
PubChem CID146526795
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one
SMILESCC(C)n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1CN(C(=O)CC(F)(F)F)C2
InChIInChI=1S/C20H21F3N6O2/c1-9(2)29-12-7-28(13(30)5-20(21,22)23)6-11-16(27-31-17(11)10-3-4-10)14(12)15-18(24)25-8-26-19(15)29/h8-10H,3-7H2,1-2H3,(H2,24,25,26)
InChIKeyXFWLKCZFVRHGNM-UHFFFAOYSA-N
XLogP3.92
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one (CID 146526795) is 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one is CC(C)n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1CN(C(=O)CC(F)(F)F)C2.
What is the InChIKey of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is XFWLKCZFVRHGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-9(2)29-12-7-28(13(30)5-20(21,22)23)6-11-16(27-31-17(11)10-3-4-10)14(12)15-18(24)25-8-26-19(15)29/h8-10H,3-7H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one?
1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 434.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 146526795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).