(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride

C16H20ClFN4O2 — CID 154900986

IUPAC(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
SMILESCl.O=C1CCc2cc(F)cc(NC(=O)N3C[C@H]4CNC[C@H]4C3)c2N1
InChIInChI=1S/C16H19FN4O2.ClH/c17-12-3-9-1-2-14(22)20-15(9)13(4-12)19-16(23)21-7-10-5-18-6-11(10)8-21;/h3-4,10-11,18H,1-2,5-8H2,(H,19,23)(H,20,22);1H/t10-,11+;
InChIKeyZBQPKMKCLRNSFI-NJJJQDLFSA-N
MW354.81 g/mol
LogP1.82
Rot. Bonds1

About (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride

(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride (PubChem CID 154900986) has the molecular formula C16H20ClFN4O2 and a molecular weight of 354.81 g/mol. Its IUPAC name is (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
PubChem CID154900986
Molecular FormulaC16H20ClFN4O2
Molecular Weight354.81 g/mol
Exact Mass354.13
IUPAC Name(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
SMILESCl.O=C1CCc2cc(F)cc(NC(=O)N3C[C@H]4CNC[C@H]4C3)c2N1
InChIInChI=1S/C16H19FN4O2.ClH/c17-12-3-9-1-2-14(22)20-15(9)13(4-12)19-16(23)21-7-10-5-18-6-11(10)8-21;/h3-4,10-11,18H,1-2,5-8H2,(H,19,23)(H,20,22);1H/t10-,11+;
InChIKeyZBQPKMKCLRNSFI-NJJJQDLFSA-N
XLogP1.82
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The IUPAC name of (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride (CID 154900986) is (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride.
What is the SMILES notation for (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The canonical SMILES for (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride is Cl.O=C1CCc2cc(F)cc(NC(=O)N3C[C@H]4CNC[C@H]4C3)c2N1.
What is the InChIKey of (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The InChIKey is ZBQPKMKCLRNSFI-NJJJQDLFSA-N. The full InChI is InChI=1S/C16H19FN4O2.ClH/c17-12-3-9-1-2-14(22)20-15(9)13(4-12)19-16(23)21-7-10-5-18-6-11(10)8-21;/h3-4,10-11,18H,1-2,5-8H2,(H,19,23)(H,20,22);1H/t10-,11+;.
What are the key properties of (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
(3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride has a molecular weight of 354.81 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride is sourced from PubChem (CID 154900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).