(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H19BF2N4O7 — CID 156746672

IUPAC(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Nc1ccccc1)NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F
InChIInChI=1S/C23H19BF2N4O7/c25-14-7-6-11-8-16(24(36)37-20(11)17(14)22(33)34)29-21(32)19(18-15(26)9-13(31)10-27-18)30-23(35)28-12-4-2-1-3-5-12/h1-7,9-10,16,19,31,36H,8H2,(H,29,32)(H,33,34)(H2,28,30,35)/t16-,19?/m0/s1
InChIKeyZNSYDTLBMWFPCV-UCFFOFKASA-N
MW512.23 g/mol
LogP1.77
Rot. Bonds6

About (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746672) has the molecular formula C23H19BF2N4O7 and a molecular weight of 512.23 g/mol. Its IUPAC name is (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746672
Molecular FormulaC23H19BF2N4O7
Molecular Weight512.23 g/mol
Exact Mass512.13
IUPAC Name(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(Nc1ccccc1)NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F
InChIInChI=1S/C23H19BF2N4O7/c25-14-7-6-11-8-16(24(36)37-20(11)17(14)22(33)34)29-21(32)19(18-15(26)9-13(31)10-27-18)30-23(35)28-12-4-2-1-3-5-12/h1-7,9-10,16,19,31,36H,8H2,(H,29,32)(H,33,34)(H2,28,30,35)/t16-,19?/m0/s1
InChIKeyZNSYDTLBMWFPCV-UCFFOFKASA-N
XLogP1.77
TPSA170.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.23
LogP ≤ 51.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

5-(2,6-dioxohexahydropyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 5275801
3-{[7-(3-Benzyl-ureido)-4-hydroxy-isoquinoline-3-carbonyl]-amino}-propionic acid
CID 71735783
4-[[7-[(4-Fluorophenyl)carbamoylamino]-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
CID 71735143
3-({7-[3-(4-Fluoro-phenyl)-ureido]-4-hydroxy-isoquinoline-3-carbonyl}-amino)-propionic acid
CID 71736439
3-{[7-(3-Cyclohexyl-ureido)-4-hydroxy-isoquinoline-3-carbonyl]-amino}-propionic acid
CID 71736903
3-{[4-Hydroxy-7-(3-phenyl-ureido)-isoquinoline-3-carbonyl]amino}-propionic acid
CID 89812901
4-[[7-(Cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]butanoic acid
CID 89813114
3-{[1-Benzyl-5-hydroxy-2-oxo-8-pyridin-3-yl-3-(3-trifluoromethyl-phenyl)-1,2-dihydro-[1,7]naphthyridine-6-carbonyl]-amino}-propionic acid
CID 68297394
3-[(1-Benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridin-2-yl-1,2-dihydro-[1,7]naphthyridine-6-carbonyl)-amino]-propionic acid
CID 135981263
US12173018, Example 114
CID 147195837
US12173018, Example 99
CID 149584557
US12173018, Example 234
CID 149896760

Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746672) is (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(Nc1ccccc1)NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F.
What is the InChIKey of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ZNSYDTLBMWFPCV-UCFFOFKASA-N. The full InChI is InChI=1S/C23H19BF2N4O7/c25-14-7-6-11-8-16(24(36)37-20(11)17(14)22(33)34)29-21(32)19(18-15(26)9-13(31)10-27-18)30-23(35)28-12-4-2-1-3-5-12/h1-7,9-10,16,19,31,36H,8H2,(H,29,32)(H,33,34)(H2,28,30,35)/t16-,19?/m0/s1.
What are the key properties of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 512.23 g/mol, XLogP of 1.77, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-(phenylcarbamoylamino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).