6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine

C24H22ClFN4O3 — CID 175894435

IUPAC6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)C=C([N+](=O)[O-])CN2c1c(C)ccnc1C(C)C
InChIInChI=1S/C24H22ClFN4O3/c1-13(2)21-23(14(3)8-9-27-21)29-12-16(30(31)32)10-15-11-17(25)22(28-24(15)29)20-18(26)6-5-7-19(20)33-4/h5-11,13H,12H2,1-4H3
InChIKeyJJXGRGOEHDESBH-UHFFFAOYSA-N
MW468.92 g/mol
LogP6.15
Rot. Bonds5

About 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine

6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine (PubChem CID 175894435) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine
PubChem CID175894435
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)C=C([N+](=O)[O-])CN2c1c(C)ccnc1C(C)C
InChIInChI=1S/C24H22ClFN4O3/c1-13(2)21-23(14(3)8-9-27-21)29-12-16(30(31)32)10-15-11-17(25)22(28-24(15)29)20-18(26)6-5-7-19(20)33-4/h5-11,13H,12H2,1-4H3
InChIKeyJJXGRGOEHDESBH-UHFFFAOYSA-N
XLogP6.15
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine?
The IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine (CID 175894435) is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine is COc1cccc(F)c1-c1nc2c(cc1Cl)C=C([N+](=O)[O-])CN2c1c(C)ccnc1C(C)C.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine?
The InChIKey is JJXGRGOEHDESBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-13(2)21-23(14(3)8-9-27-21)29-12-16(30(31)32)10-15-11-17(25)22(28-24(15)29)20-18(26)6-5-7-19(20)33-4/h5-11,13H,12H2,1-4H3.
What are the key properties of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine?
6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine has a molecular weight of 468.92 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2H-1,8-naphthyridine is sourced from PubChem (CID 175894435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).