3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C34H30BClF5N5O11 — CID 166142154

About 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142154) has the molecular formula C34H30BClF5N5O11 and a molecular weight of 825.89 g/mol. Its IUPAC name is 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142154
• Molecular Formula: C34H30BClF5N5O11
• Molecular Weight: 825.89 g/mol
• Exact Mass: 825.16
• IUPAC Name: 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(CCCNC(=O)c2cc(F)c(F)c(O)c2F)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl
• InChI: InChI=1S/C34H30BClF5N5O11/c1-13(43-20-10-14-4-5-17(37)21(33(53)54)29(14)57-35(20)56-2)25(15-11-19(39)26(47)27(48)22(15)36)44-34(55)46-9-8-45(31(51)32(46)52)7-3-6-42-30(50)16-12-18(38)24(41)28(49)23(16)40/h4-5,11-12,20,25,43,47-49H,1,3,6-10H2,2H3,(H,42,50)(H,44,55)(H,53,54)
• InChIKey: FVUICOAYEKMFQV-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 227.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.89
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142154) is 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(CCCNC(=O)c2cc(F)c(F)c(O)c2F)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl.

What is the InChIKey of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is FVUICOAYEKMFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BClF5N5O11/c1-13(43-20-10-14-4-5-17(37)21(33(53)54)29(14)57-35(20)56-2)25(15-11-19(39)26(47)27(48)22(15)36)44-34(55)46-9-8-45(31(51)32(46)52)7-3-6-42-30(50)16-12-18(38)24(41)28(49)23(16)40/h4-5,11-12,20,25,43,47-49H,1,3,6-10H2,2H3,(H,42,50)(H,44,55)(H,53,54).

What are the key properties of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 825.89 g/mol, XLogP of 2.87, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[2,3-dioxo-4-[3-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]propyl]piperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).