(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5 — CID 127021350

IUPAC(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCO[C@@H]3CN(C4CCCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-19-9-14(8-18-19)10-20-6-7-22-17-13-21(12-15(17)11-20)16-4-2-3-5-16;2*3-2(4,5)1(6)7/h8-9,15-17H,2-7,10-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
InChIKeyNBUMJWGZOLAFKH-WUGUAYAESA-N
MW532.48 g/mol
LogP2.76
Rot. Bonds3

About (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021350) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021350
Molecular FormulaC21H30F6N4O5
Molecular Weight532.48 g/mol
Exact Mass532.21
IUPAC Name(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCO[C@@H]3CN(C4CCCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-19-9-14(8-18-19)10-20-6-7-22-17-13-21(12-15(17)11-20)16-4-2-3-5-16;2*3-2(4,5)1(6)7/h8-9,15-17H,2-7,10-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
InChIKeyNBUMJWGZOLAFKH-WUGUAYAESA-N
XLogP2.76
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127021350) is (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCO[C@@H]3CN(C4CCCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NBUMJWGZOLAFKH-WUGUAYAESA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-19-9-14(8-18-19)10-20-6-7-22-17-13-21(12-15(17)11-20)16-4-2-3-5-16;2*3-2(4,5)1(6)7/h8-9,15-17H,2-7,10-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1.
What are the key properties of (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).