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

C17H16BF2N5O6 — CID 156746366

IUPAC(3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(N)=NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F
InChIInChI=1S/C17H16BF2N5O6/c19-8-2-1-6-3-10(18(30)31-14(6)11(8)16(28)29)24-15(27)13(25-17(21)22)12-9(20)4-7(26)5-23-12/h1-2,4-5,10,13,26,30H,3H2,(H,24,27)(H,28,29)(H4,21,22,25)/t10-,13?/m0/s1
InChIKeyANDLNMNOINTPNY-NKUHCKNESA-N
MW435.15 g/mol
LogP-0.78
Rot. Bonds5

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

(3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746366) has the molecular formula C17H16BF2N5O6 and a molecular weight of 435.15 g/mol. Its IUPAC name is (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746366
Molecular FormulaC17H16BF2N5O6
Molecular Weight435.15 g/mol
Exact Mass435.12
IUPAC Name(3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(N)=NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F
InChIInChI=1S/C17H16BF2N5O6/c19-8-2-1-6-3-10(18(30)31-14(6)11(8)16(28)29)24-15(27)13(25-17(21)22)12-9(20)4-7(26)5-23-12/h1-2,4-5,10,13,26,30H,3H2,(H,24,27)(H,28,29)(H4,21,22,25)/t10-,13?/m0/s1
InChIKeyANDLNMNOINTPNY-NKUHCKNESA-N
XLogP-0.78
TPSA193.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746366) is (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NC(N)=NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F.
What is the InChIKey of (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ANDLNMNOINTPNY-NKUHCKNESA-N. The full InChI is InChI=1S/C17H16BF2N5O6/c19-8-2-1-6-3-10(18(30)31-14(6)11(8)16(28)29)24-15(27)13(25-17(21)22)12-9(20)4-7(26)5-23-12/h1-2,4-5,10,13,26,30H,3H2,(H,24,27)(H,28,29)(H4,21,22,25)/t10-,13?/m0/s1.
What are the key properties of (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 435.15 g/mol, XLogP of -0.78, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(diaminomethylideneamino)-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).