4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one

C20H17N3O — CID 122205561

IUPAC4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one
SMILESCc1ccc2nc3c(cc2c1)c(N)cc(=O)n3Cc1ccccc1
InChIInChI=1S/C20H17N3O/c1-13-7-8-18-15(9-13)10-16-17(21)11-19(24)23(20(16)22-18)12-14-5-3-2-4-6-14/h2-11H,12,21H2,1H3
InChIKeyCYWHKHYHQFVDQA-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.49
Rot. Bonds2

About 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one

4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one (PubChem CID 122205561) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one.

Molecular Properties

Compound Name4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one
PubChem CID122205561
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one
SMILESCc1ccc2nc3c(cc2c1)c(N)cc(=O)n3Cc1ccccc1
InChIInChI=1S/C20H17N3O/c1-13-7-8-18-15(9-13)10-16-17(21)11-19(24)23(20(16)22-18)12-14-5-3-2-4-6-14/h2-11H,12,21H2,1H3
InChIKeyCYWHKHYHQFVDQA-UHFFFAOYSA-N
XLogP3.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one?
The IUPAC name of 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one (CID 122205561) is 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one.
What is the SMILES notation for 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one?
The canonical SMILES for 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one is Cc1ccc2nc3c(cc2c1)c(N)cc(=O)n3Cc1ccccc1.
What is the InChIKey of 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one?
The InChIKey is CYWHKHYHQFVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-13-7-8-18-15(9-13)10-16-17(21)11-19(24)23(20(16)22-18)12-14-5-3-2-4-6-14/h2-11H,12,21H2,1H3.
What are the key properties of 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one?
4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one has a molecular weight of 315.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-7-methylbenzo[b][1,8]naphthyridin-2-one is sourced from PubChem (CID 122205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).