N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide

C23H27BrClFN2O2 — CID 88981778

About N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide

N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide (PubChem CID 88981778) has the molecular formula C23H27BrClFN2O2 and a molecular weight of 497.84 g/mol. Its IUPAC name is N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide.

Molecular Properties

• Compound Name: N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide
• PubChem CID: 88981778
• Molecular Formula: C23H27BrClFN2O2
• Molecular Weight: 497.84 g/mol
• Exact Mass: 496.09
• IUPAC Name: N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide
• SMILES: O=C(CCCCl)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2C1C=CC=CC1
• InChI: InChI=1S/C23H27BrClFN2O2/c24-15-11-18-22(19(26)12-15)28-21(14-5-2-1-3-6-14)17-9-8-16(30-23(17)18)13-27-20(29)7-4-10-25/h1-3,5,11-12,14,16-17,21,23,28H,4,6-10,13H2,(H,27,29)/t14?,16-,17+,21+,23+/m1/s1
• InChIKey: MHMQUBWOJPCEFN-LXXTVXBZSA-N
• XLogP: 5.49
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.84
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide?

The IUPAC name of N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide (CID 88981778) is N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide.

What is the SMILES notation for N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide?

The canonical SMILES for N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide is O=C(CCCCl)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2C1C=CC=CC1.

What is the InChIKey of N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide?

The InChIKey is MHMQUBWOJPCEFN-LXXTVXBZSA-N. The full InChI is InChI=1S/C23H27BrClFN2O2/c24-15-11-18-22(19(26)12-15)28-21(14-5-2-1-3-6-14)17-9-8-16(30-23(17)18)13-27-20(29)7-4-10-25/h1-3,5,11-12,14,16-17,21,23,28H,4,6-10,13H2,(H,27,29)/t14?,16-,17+,21+,23+/m1/s1.

What are the key properties of N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide?

N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide has a molecular weight of 497.84 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-chlorobutanamide is sourced from PubChem (CID 88981778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).