[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

C24H21ClFN5O5 — CID 139329875

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

[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 139329875) has the molecular formula C24H21ClFN5O5 and a molecular weight of 513.91 g/mol. Its IUPAC name is [5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
• PubChem CID: 139329875
• Molecular Formula: C24H21ClFN5O5
• Molecular Weight: 513.91 g/mol
• Exact Mass: 513.12
• IUPAC Name: [5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
• SMILES: Cc1cc(NC(=O)O)nc(C)c1CNC(=O)c1oc(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO
• InChI: InChI=1S/C24H21ClFN5O5/c1-11-3-19(31-24(34)35)29-12(2)16(11)9-28-23(33)22-18(10-32)30-20(36-22)6-13-4-14-7-15(25)8-27-21(14)17(26)5-13/h3-5,7-8,32H,6,9-10H2,1-2H3,(H,28,33)(H,29,31)(H,34,35)
• InChIKey: TWNBZBURPBZACM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 150.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.91
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 139329875) is [5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

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

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

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

The InChIKey is TWNBZBURPBZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O5/c1-11-3-19(31-24(34)35)29-12(2)16(11)9-28-23(33)22-18(10-32)30-20(36-22)6-13-4-14-7-15(25)8-27-21(14)17(26)5-13/h3-5,7-8,32H,6,9-10H2,1-2H3,(H,28,33)(H,29,31)(H,34,35).

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

[5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 513.91 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 139329875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).