8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one

C19H16ClFN6O2 — CID 135378413

IUPAC8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one
SMILESCOc1cc(N[C@@H](C)c2cc3ccc(F)c(Cl)c3[nH]c2=O)ccc1-n1cnnn1
InChIInChI=1S/C19H16ClFN6O2/c1-10(13-7-11-3-5-14(21)17(20)18(11)24-19(13)28)23-12-4-6-15(16(8-12)29-2)27-9-22-25-26-27/h3-10,23H,1-2H3,(H,24,28)/t10-/m0/s1
InChIKeyOPOLOBVCURZASD-JTQLQIEISA-N
MW414.83 g/mol
LogP3.48
Rot. Bonds5

About 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one

8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one (PubChem CID 135378413) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one
PubChem CID135378413
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one
SMILESCOc1cc(N[C@@H](C)c2cc3ccc(F)c(Cl)c3[nH]c2=O)ccc1-n1cnnn1
InChIInChI=1S/C19H16ClFN6O2/c1-10(13-7-11-3-5-14(21)17(20)18(11)24-19(13)28)23-12-4-6-15(16(8-12)29-2)27-9-22-25-26-27/h3-10,23H,1-2H3,(H,24,28)/t10-/m0/s1
InChIKeyOPOLOBVCURZASD-JTQLQIEISA-N
XLogP3.48
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one (CID 135378413) is 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one is COc1cc(N[C@@H](C)c2cc3ccc(F)c(Cl)c3[nH]c2=O)ccc1-n1cnnn1.
What is the InChIKey of 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one?
The InChIKey is OPOLOBVCURZASD-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-10(13-7-11-3-5-14(21)17(20)18(11)24-19(13)28)23-12-4-6-15(16(8-12)29-2)27-9-22-25-26-27/h3-10,23H,1-2H3,(H,24,28)/t10-/m0/s1.
What are the key properties of 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one?
8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one has a molecular weight of 414.83 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-3-[(1S)-1-[3-methoxy-4-(tetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 135378413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).