(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

C23H19N5O3 — CID 75401111

IUPAC(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCc4ncc([N+](=O)[O-])cc4C3)ccc2n1-c1ccccc1
InChIInChI=1S/C23H19N5O3/c1-15-25-21-12-16(7-8-22(21)27(15)18-5-3-2-4-6-18)23(29)26-10-9-20-17(14-26)11-19(13-24-20)28(30)31/h2-8,11-13H,9-10,14H2,1H3
InChIKeyDFQCXQVPLSTZKJ-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.84
Rot. Bonds3

About (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (PubChem CID 75401111) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
PubChem CID75401111
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCc4ncc([N+](=O)[O-])cc4C3)ccc2n1-c1ccccc1
InChIInChI=1S/C23H19N5O3/c1-15-25-21-12-16(7-8-22(21)27(15)18-5-3-2-4-6-18)23(29)26-10-9-20-17(14-26)11-19(13-24-20)28(30)31/h2-8,11-13H,9-10,14H2,1H3
InChIKeyDFQCXQVPLSTZKJ-UHFFFAOYSA-N
XLogP3.84
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.84
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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Related Compounds

azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 40723608
1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428
(2,4-dimethyl-1,3-thiazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 75517416
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 25467592
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 46651328
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 4787791
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
CID 120656617
(2-chloro-6-fluorophenyl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 84597542
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 119637364
1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
CID 71318567

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (CID 75401111) is (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is Cc1nc2cc(C(=O)N3CCc4ncc([N+](=O)[O-])cc4C3)ccc2n1-c1ccccc1.
What is the InChIKey of (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The InChIKey is DFQCXQVPLSTZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-15-25-21-12-16(7-8-22(21)27(15)18-5-3-2-4-6-18)23(29)26-10-9-20-17(14-26)11-19(13-24-20)28(30)31/h2-8,11-13H,9-10,14H2,1H3.
What are the key properties of (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
(2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone has a molecular weight of 413.44 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylbenzimidazol-5-yl)-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 75401111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).