(4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O5 — CID 155838485

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-17-5-4-16-15(17)11-18-9-13-14(10-18)20-7-6-19(13)8-12-2-3-12;2*3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyMKJQROUFCSRZEO-BQFBZIMZSA-N
MW504.43 g/mol
LogP1.98
Rot. Bonds4

About (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838485) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838485
Molecular FormulaC19H26F6N4O5
Molecular Weight504.43 g/mol
Exact Mass504.18
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-17-5-4-16-15(17)11-18-9-13-14(10-18)20-7-6-19(13)8-12-2-3-12;2*3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyMKJQROUFCSRZEO-BQFBZIMZSA-N
XLogP1.98
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-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

4-[[8-(Cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746953
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022530
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022784
(4aR,7aS)-6-(oxolan-3-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127023135
(3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127023587
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155827672
4-[[8-(Oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831236
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839824
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155842430
(7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155849667
N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851293

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155838485) is (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MKJQROUFCSRZEO-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-17-5-4-16-15(17)11-18-9-13-14(10-18)20-7-6-19(13)8-12-2-3-12;2*3-2(4,5)1(6)7/h4-5,12-14H,2-3,6-11H2,1H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).