7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine

C18H19ClF2N2O — CID 18187339

IUPAC7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine
SMILESCC(C)COC1(C(C)(F)F)c2cc(Cl)ccc2Nc2ncccc21
InChIInChI=1S/C18H19ClF2N2O/c1-11(2)10-24-18(17(3,20)21)13-5-4-8-22-16(13)23-15-7-6-12(19)9-14(15)18/h4-9,11H,10H2,1-3H3,(H,22,23)
InChIKeyFSRAEQGWODKSCO-UHFFFAOYSA-N
MW352.81 g/mol
LogP5.36
Rot. Bonds4

About 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine

7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine (PubChem CID 18187339) has the molecular formula C18H19ClF2N2O and a molecular weight of 352.81 g/mol. Its IUPAC name is 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine
PubChem CID18187339
Molecular FormulaC18H19ClF2N2O
Molecular Weight352.81 g/mol
Exact Mass352.12
IUPAC Name7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine
SMILESCC(C)COC1(C(C)(F)F)c2cc(Cl)ccc2Nc2ncccc21
InChIInChI=1S/C18H19ClF2N2O/c1-11(2)10-24-18(17(3,20)21)13-5-4-8-22-16(13)23-15-7-6-12(19)9-14(15)18/h4-9,11H,10H2,1-3H3,(H,22,23)
InChIKeyFSRAEQGWODKSCO-UHFFFAOYSA-N
XLogP5.36
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.81
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine?
The IUPAC name of 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine (CID 18187339) is 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine.
What is the SMILES notation for 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine?
The canonical SMILES for 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine is CC(C)COC1(C(C)(F)F)c2cc(Cl)ccc2Nc2ncccc21.
What is the InChIKey of 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine?
The InChIKey is FSRAEQGWODKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O/c1-11(2)10-24-18(17(3,20)21)13-5-4-8-22-16(13)23-15-7-6-12(19)9-14(15)18/h4-9,11H,10H2,1-3H3,(H,22,23).
What are the key properties of 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine?
7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine has a molecular weight of 352.81 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine is sourced from PubChem (CID 18187339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).