[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C23H23N3O3 — CID 9114222

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCCc3ccccc32)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C23H23N3O3/c1-25-15-18(23(27)26-11-4-7-16-6-2-3-8-19(16)26)22(24-25)17-9-10-20-21(14-17)29-13-5-12-28-20/h2-3,6,8-10,14-15H,4-5,7,11-13H2,1H3
InChIKeyLVQQKKLJVWCKOC-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.84
Rot. Bonds2

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 9114222) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID9114222
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCCc3ccccc32)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C23H23N3O3/c1-25-15-18(23(27)26-11-4-7-16-6-2-3-8-19(16)26)22(24-25)17-9-10-20-21(14-17)29-13-5-12-28-20/h2-3,6,8-10,14-15H,4-5,7,11-13H2,1H3
InChIKeyLVQQKKLJVWCKOC-UHFFFAOYSA-N
XLogP3.84
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 9114222) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is Cn1cc(C(=O)N2CCCc3ccccc32)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is LVQQKKLJVWCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-25-15-18(23(27)26-11-4-7-16-6-2-3-8-19(16)26)22(24-25)17-9-10-20-21(14-17)29-13-5-12-28-20/h2-3,6,8-10,14-15H,4-5,7,11-13H2,1H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 9114222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).