(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione

C20H20ClNO3 — CID 102150813

IUPAC(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione
SMILESCc1cc2c(c(=O)o1)C(=O)[C@]1(Cl)CCCC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-13-11-15-17(19(24)25-13)18(23)20(21)10-6-5-9-16(20)22(15)12-14-7-3-2-4-8-14/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3/t16-,20-/m0/s1
InChIKeyGXFVJVDUKOYSBG-JXFKEZNVSA-N
MW357.84 g/mol
LogP4.07
Rot. Bonds2

About (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione

(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione (PubChem CID 102150813) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione.

Molecular Properties

Compound Name(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione
PubChem CID102150813
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione
SMILESCc1cc2c(c(=O)o1)C(=O)[C@]1(Cl)CCCC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-13-11-15-17(19(24)25-13)18(23)20(21)10-6-5-9-16(20)22(15)12-14-7-3-2-4-8-14/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3/t16-,20-/m0/s1
InChIKeyGXFVJVDUKOYSBG-JXFKEZNVSA-N
XLogP4.07
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione?
The IUPAC name of (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione (CID 102150813) is (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione.
What is the SMILES notation for (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione?
The canonical SMILES for (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione is Cc1cc2c(c(=O)o1)C(=O)[C@]1(Cl)CCCC[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione?
The InChIKey is GXFVJVDUKOYSBG-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-13-11-15-17(19(24)25-13)18(23)20(21)10-6-5-9-16(20)22(15)12-14-7-3-2-4-8-14/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3/t16-,20-/m0/s1.
What are the key properties of (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione?
(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione has a molecular weight of 357.84 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione is sourced from PubChem (CID 102150813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).