tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C28H29ClFN5O5 — CID 139340937

About tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 139340937) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 139340937
• Molecular Formula: C28H29ClFN5O5
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.18
• IUPAC Name: tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1oc(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO
• InChI: InChI=1S/C28H29ClFN5O5/c1-14-6-22(35-27(38)40-28(3,4)5)33-15(2)19(14)12-32-26(37)25-21(13-36)34-23(39-25)9-16-7-17-10-18(29)11-31-24(17)20(30)8-16/h6-8,10-11,36H,9,12-13H2,1-5H3,(H,32,37)(H,33,35,38)
• InChIKey: NLPWUTPQIWBQLK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 139340937) is tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1oc(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO.

What is the InChIKey of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is NLPWUTPQIWBQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-14-6-22(35-27(38)40-28(3,4)5)33-15(2)19(14)12-32-26(37)25-21(13-36)34-23(39-25)9-16-7-17-10-18(29)11-31-24(17)20(30)8-16/h6-8,10-11,36H,9,12-13H2,1-5H3,(H,32,37)(H,33,35,38).

What are the key properties of tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 570.02 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 139340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).