(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C14H11BrFN5O4 — CID 174191485

IUPAC(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2[C@H]1CN2c1c([N+](=O)[O-])cnc2c(F)c(Br)ncc12
InChIInChI=1S/C14H11BrFN5O4/c15-13-10(16)11-6(3-18-13)12(8(4-17-11)21(24)25)20-5-9-7(20)1-2-19(9)14(22)23/h3-4,7,9H,1-2,5H2,(H,22,23)/t7-,9-/m1/s1
InChIKeyHQERIVHPZXWRDI-VXNVDRBHSA-N
MW412.18 g/mol
LogP2.38
Rot. Bonds2

About (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 174191485) has the molecular formula C14H11BrFN5O4 and a molecular weight of 412.18 g/mol. Its IUPAC name is (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID174191485
Molecular FormulaC14H11BrFN5O4
Molecular Weight412.18 g/mol
Exact Mass411.00
IUPAC Name(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2[C@H]1CN2c1c([N+](=O)[O-])cnc2c(F)c(Br)ncc12
InChIInChI=1S/C14H11BrFN5O4/c15-13-10(16)11-6(3-18-13)12(8(4-17-11)21(24)25)20-5-9-7(20)1-2-19(9)14(22)23/h3-4,7,9H,1-2,5H2,(H,22,23)/t7-,9-/m1/s1
InChIKeyHQERIVHPZXWRDI-VXNVDRBHSA-N
XLogP2.38
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 138680292
(1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174191437
3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
CID 175186418
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
2-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate
CID 175965542
2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
CID 70981666
(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139414089
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 174191485) is (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)N1CC[C@@H]2[C@H]1CN2c1c([N+](=O)[O-])cnc2c(F)c(Br)ncc12.
What is the InChIKey of (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HQERIVHPZXWRDI-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H11BrFN5O4/c15-13-10(16)11-6(3-18-13)12(8(4-17-11)21(24)25)20-5-9-7(20)1-2-19(9)14(22)23/h3-4,7,9H,1-2,5H2,(H,22,23)/t7-,9-/m1/s1.
What are the key properties of (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 412.18 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 174191485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).