1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one

C19H17F2N3O2 — CID 18994604

IUPAC1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one
SMILESCCn1cc(C(=O)N2CCCC2)c(=O)c2cc3cc(F)c(F)cc3nc21
InChIInChI=1S/C19H17F2N3O2/c1-2-23-10-13(19(26)24-5-3-4-6-24)17(25)12-7-11-8-14(20)15(21)9-16(11)22-18(12)23/h7-10H,2-6H2,1H3
InChIKeyVQDJFLBVIUXRMG-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.08
Rot. Bonds2

About 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one

1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one (PubChem CID 18994604) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one.

Molecular Properties

Compound Name1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one
PubChem CID18994604
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one
SMILESCCn1cc(C(=O)N2CCCC2)c(=O)c2cc3cc(F)c(F)cc3nc21
InChIInChI=1S/C19H17F2N3O2/c1-2-23-10-13(19(26)24-5-3-4-6-24)17(25)12-7-11-8-14(20)15(21)9-16(11)22-18(12)23/h7-10H,2-6H2,1H3
InChIKeyVQDJFLBVIUXRMG-UHFFFAOYSA-N
XLogP3.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one?
The IUPAC name of 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one (CID 18994604) is 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one.
What is the SMILES notation for 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one?
The canonical SMILES for 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one is CCn1cc(C(=O)N2CCCC2)c(=O)c2cc3cc(F)c(F)cc3nc21.
What is the InChIKey of 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one?
The InChIKey is VQDJFLBVIUXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-2-23-10-13(19(26)24-5-3-4-6-24)17(25)12-7-11-8-14(20)15(21)9-16(11)22-18(12)23/h7-10H,2-6H2,1H3.
What are the key properties of 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one?
1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one has a molecular weight of 357.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one is sourced from PubChem (CID 18994604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).