3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide

C17H18FN3O3 — CID 100752112

IUPAC3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCc3nn(C)c(=O)cc3C2)cc1F
InChIInChI=1S/C17H18FN3O3/c1-21-16(22)9-11-7-12(4-5-14(11)20-21)19-17(23)10-3-6-15(24-2)13(18)8-10/h3,6,8-9,12H,4-5,7H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyVWEJKAKCZBPWSQ-LBPRGKRZSA-N
MW331.35 g/mol
LogP1.22
Rot. Bonds3

About 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide

3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide (PubChem CID 100752112) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide
PubChem CID100752112
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCc3nn(C)c(=O)cc3C2)cc1F
InChIInChI=1S/C17H18FN3O3/c1-21-16(22)9-11-7-12(4-5-14(11)20-21)19-17(23)10-3-6-15(24-2)13(18)8-10/h3,6,8-9,12H,4-5,7H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyVWEJKAKCZBPWSQ-LBPRGKRZSA-N
XLogP1.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide (CID 100752112) is 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide is COc1ccc(C(=O)N[C@H]2CCc3nn(C)c(=O)cc3C2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide?
The InChIKey is VWEJKAKCZBPWSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-21-16(22)9-11-7-12(4-5-14(11)20-21)19-17(23)10-3-6-15(24-2)13(18)8-10/h3,6,8-9,12H,4-5,7H2,1-2H3,(H,19,23)/t12-/m0/s1.
What are the key properties of 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide?
3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide has a molecular weight of 331.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide is sourced from PubChem (CID 100752112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).