(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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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).