[(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid

C28H32ClFN2O4 — CID 87543956

About [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid

[(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid (PubChem CID 87543956) has the molecular formula C28H32ClFN2O4 and a molecular weight of 515.03 g/mol. Its IUPAC name is [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid
• PubChem CID: 87543956
• Molecular Formula: C28H32ClFN2O4
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.20
• IUPAC Name: [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid
• SMILES: Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@](O)(C(C)(C)C)[C@H]3N(CCc1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C28H32ClFN2O4/c1-16-13-23(29)31-21-14-20-22(15-19(16)21)36-27(5,6)28(35,26(2,3)4)24(20)32(25(33)34)12-11-17-7-9-18(30)10-8-17/h7-10,13-15,24,35H,11-12H2,1-6H3,(H,33,34)/t24-,28-/m0/s1
• InChIKey: WPKCHLHOOUYSBV-CUBQBAPOSA-N
• XLogP: 6.55
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid?

The IUPAC name of [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid (CID 87543956) is [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid.

What is the SMILES notation for [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid?

The canonical SMILES for [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid is Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@](O)(C(C)(C)C)[C@H]3N(CCc1ccc(F)cc1)C(=O)O.

What is the InChIKey of [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid?

The InChIKey is WPKCHLHOOUYSBV-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H32ClFN2O4/c1-16-13-23(29)31-21-14-20-22(15-19(16)21)36-27(5,6)28(35,26(2,3)4)24(20)32(25(33)34)12-11-17-7-9-18(30)10-8-17/h7-10,13-15,24,35H,11-12H2,1-6H3,(H,33,34)/t24-,28-/m0/s1.

What are the key properties of [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid?

[(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid has a molecular weight of 515.03 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-4H-pyrano[2,3-g]quinolin-4-yl]-[2-(4-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 87543956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).