(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid

C19H18FN3O2 — CID 166728877

IUPAC(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@H]2c2nc(C3(Nc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C19H18FN3O2/c20-12-1-3-13(4-2-12)22-19(7-8-19)16-6-5-15-17(21-16)14-9-11(14)10-23(15)18(24)25/h1-6,11,14,22H,7-10H2,(H,24,25)/t11-,14-/m1/s1
InChIKeyZLUNLBFTJNSOTC-BXUZGUMPSA-N
MW339.37 g/mol
LogP3.92
Rot. Bonds3

About (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid

(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid (PubChem CID 166728877) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid
PubChem CID166728877
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@H]2c2nc(C3(Nc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C19H18FN3O2/c20-12-1-3-13(4-2-12)22-19(7-8-19)16-6-5-15-17(21-16)14-9-11(14)10-23(15)18(24)25/h1-6,11,14,22H,7-10H2,(H,24,25)/t11-,14-/m1/s1
InChIKeyZLUNLBFTJNSOTC-BXUZGUMPSA-N
XLogP3.92
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid?
The IUPAC name of (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid (CID 166728877) is (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid.
What is the SMILES notation for (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid?
The canonical SMILES for (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid is O=C(O)N1C[C@H]2C[C@H]2c2nc(C3(Nc4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid?
The InChIKey is ZLUNLBFTJNSOTC-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H18FN3O2/c20-12-1-3-13(4-2-12)22-19(7-8-19)16-6-5-15-17(21-16)14-9-11(14)10-23(15)18(24)25/h1-6,11,14,22H,7-10H2,(H,24,25)/t11-,14-/m1/s1.
What are the key properties of (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid?
(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 166728877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).