7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H25F6N5O5 — CID 155842453

IUPAC7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cncc1CN1CCOC2C(Cn3ccnc3)CCC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.2C2HF3O2/c1-19-11-18-8-14(19)10-21-6-7-22-16-13(2-3-15(16)21)9-20-5-4-17-12-20;2*3-2(4,5)1(6)7/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3;2*(H,6,7)
InChIKeyOXOHBNPBJCATJW-UHFFFAOYSA-N
MW529.44 g/mol
LogP2.56
Rot. Bonds4

About 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842453) has the molecular formula C20H25F6N5O5 and a molecular weight of 529.44 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842453
Molecular FormulaC20H25F6N5O5
Molecular Weight529.44 g/mol
Exact Mass529.18
IUPAC Name7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cncc1CN1CCOC2C(Cn3ccnc3)CCC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.2C2HF3O2/c1-19-11-18-8-14(19)10-21-6-7-22-16-13(2-3-15(16)21)9-20-5-4-17-12-20;2*3-2(4,5)1(6)7/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3;2*(H,6,7)
InChIKeyOXOHBNPBJCATJW-UHFFFAOYSA-N
XLogP2.56
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(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

Related Compounds

N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155852531
7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155855386
4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155856766
4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155869460
(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97511881
(4aS,7S,7aR)-7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124248462
(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124248463
(4aR,7S,7aR)-7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124248464
7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131649959

Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155842453) is 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cn1cncc1CN1CCOC2C(Cn3ccnc3)CCC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OXOHBNPBJCATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.2C2HF3O2/c1-19-11-18-8-14(19)10-21-6-7-22-16-13(2-3-15(16)21)9-20-5-4-17-12-20;2*3-2(4,5)1(6)7/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3;2*(H,6,7).
What are the key properties of 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).