7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C18H22F3N3O4 — CID 118743419

IUPAC7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ncnc2c1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c1-12(2)21-16-14-5-7-19(10-13-4-3-9-20-13)8-6-15(14)17-11-18-16;3-2(4,5)1(6)7/h3-4,9,11-12H,5-8,10H2,1-2H3;(H,6,7)
InChIKeyPGTACDORLDNASB-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.09
Rot. Bonds4

About 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118743419) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118743419
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ncnc2c1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c1-12(2)21-16-14-5-7-19(10-13-4-3-9-20-13)8-6-15(14)17-11-18-16;3-2(4,5)1(6)7/h3-4,9,11-12H,5-8,10H2,1-2H3;(H,6,7)
InChIKeyPGTACDORLDNASB-UHFFFAOYSA-N
XLogP3.09
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid 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 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118743419) is 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is CC(C)Oc1ncnc2c1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is PGTACDORLDNASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C2HF3O2/c1-12(2)21-16-14-5-7-19(10-13-4-3-9-20-13)8-6-15(14)17-11-18-16;3-2(4,5)1(6)7/h3-4,9,11-12H,5-8,10H2,1-2H3;(H,6,7).
What are the key properties of 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).