3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one

C19H18N6O2 — CID 118955638

IUPAC3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1cc(NCc2cc3ccc(C)cc3[nH]c2=O)ccc1-n1cnnn1
InChIInChI=1S/C19H18N6O2/c1-12-3-4-13-8-14(19(26)22-16(13)7-12)10-20-15-5-6-17(18(9-15)27-2)25-11-21-23-24-25/h3-9,11,20H,10H2,1-2H3,(H,22,26)
InChIKeyBPKREDZWJFPBSA-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.43
Rot. Bonds5

About 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one

3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 118955638) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID118955638
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1cc(NCc2cc3ccc(C)cc3[nH]c2=O)ccc1-n1cnnn1
InChIInChI=1S/C19H18N6O2/c1-12-3-4-13-8-14(19(26)22-16(13)7-12)10-20-15-5-6-17(18(9-15)27-2)25-11-21-23-24-25/h3-9,11,20H,10H2,1-2H3,(H,22,26)
InChIKeyBPKREDZWJFPBSA-UHFFFAOYSA-N
XLogP2.43
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one (CID 118955638) is 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one is COc1cc(NCc2cc3ccc(C)cc3[nH]c2=O)ccc1-n1cnnn1.
What is the InChIKey of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is BPKREDZWJFPBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-12-3-4-13-8-14(19(26)22-16(13)7-12)10-20-15-5-6-17(18(9-15)27-2)25-11-21-23-24-25/h3-9,11,20H,10H2,1-2H3,(H,22,26).
What are the key properties of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 362.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 118955638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).