N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C19H19F3N6O2 — CID 53311131

IUPACN-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCN1CCOc2c1c(NCC1CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C19H19F3N6O2/c1-27-7-8-29-15-14(27)16(23-10-11-5-6-11)26-28-17(24-25-18(15)28)12-3-2-4-13(9-12)30-19(20,21)22/h2-4,9,11H,5-8,10H2,1H3,(H,23,26)
InChIKeyRTBZFULAXSZFTC-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.34
Rot. Bonds5

About N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 53311131) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID53311131
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC NameN-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCN1CCOc2c1c(NCC1CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C19H19F3N6O2/c1-27-7-8-29-15-14(27)16(23-10-11-5-6-11)26-28-17(24-25-18(15)28)12-3-2-4-13(9-12)30-19(20,21)22/h2-4,9,11H,5-8,10H2,1H3,(H,23,26)
InChIKeyRTBZFULAXSZFTC-UHFFFAOYSA-N
XLogP3.34
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 53311131) is N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is CN1CCOc2c1c(NCC1CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is RTBZFULAXSZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-27-7-8-29-15-14(27)16(23-10-11-5-6-11)26-28-17(24-25-18(15)28)12-3-2-4-13(9-12)30-19(20,21)22/h2-4,9,11H,5-8,10H2,1H3,(H,23,26).
What are the key properties of N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 420.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 53311131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).