(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol

C21H21ClFN5O3 — CID 122460259

IUPAC(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol
SMILESC[C@](O)(CN1CCc2nc(-c3cccc(F)c3)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C21H21ClFN5O3/c1-21(29,13-27-11-19(28(30)31)25-20(27)22)12-26-8-7-18-15(10-26)5-6-17(24-18)14-3-2-4-16(23)9-14/h2-6,9,11,29H,7-8,10,12-13H2,1H3/t21-/m0/s1
InChIKeyZXQJWHONGYMVEH-NRFANRHFSA-N
MW445.88 g/mol
LogP3.46
Rot. Bonds6

About (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol (PubChem CID 122460259) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol
PubChem CID122460259
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol
SMILESC[C@](O)(CN1CCc2nc(-c3cccc(F)c3)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C21H21ClFN5O3/c1-21(29,13-27-11-19(28(30)31)25-20(27)22)12-26-8-7-18-15(10-26)5-6-17(24-18)14-3-2-4-16(23)9-14/h2-6,9,11,29H,7-8,10,12-13H2,1H3/t21-/m0/s1
InChIKeyZXQJWHONGYMVEH-NRFANRHFSA-N
XLogP3.46
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-methylpropan-2-ol;sulfane
CID 158709656
1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
CID 23081517
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
CID 23080233
2-tert-butyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914201
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
CID 141088158
1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol
CID 141290215
2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915498
5-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3-(3-fluorophenyl)-1,2-oxazole
CID 24915939
(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122460942
2-(4-fluoro-2-methylphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 145128242
(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122460252

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol?
The IUPAC name of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol (CID 122460259) is (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol?
The canonical SMILES for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol is C[C@](O)(CN1CCc2nc(-c3cccc(F)c3)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol?
The InChIKey is ZXQJWHONGYMVEH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-21(29,13-27-11-19(28(30)31)25-20(27)22)12-26-8-7-18-15(10-26)5-6-17(24-18)14-3-2-4-16(23)9-14/h2-6,9,11,29H,7-8,10,12-13H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol?
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol has a molecular weight of 445.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 122460259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).