(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone

C19H24N4O2 — CID 91919632

IUPAC(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
SMILESCN1CCC2(CC1)CN(C(=O)c1ccnn1C)Cc1ccccc1O2
InChIInChI=1S/C19H24N4O2/c1-21-11-8-19(9-12-21)14-23(18(24)16-7-10-20-22(16)2)13-15-5-3-4-6-17(15)25-19/h3-7,10H,8-9,11-14H2,1-2H3
InChIKeyAGBWZCNNGCIFFU-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.92
Rot. Bonds1

About (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone

(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone (PubChem CID 91919632) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
PubChem CID91919632
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
SMILESCN1CCC2(CC1)CN(C(=O)c1ccnn1C)Cc1ccccc1O2
InChIInChI=1S/C19H24N4O2/c1-21-11-8-19(9-12-21)14-23(18(24)16-7-10-20-22(16)2)13-15-5-3-4-6-17(15)25-19/h3-7,10H,8-9,11-14H2,1-2H3
InChIKeyAGBWZCNNGCIFFU-UHFFFAOYSA-N
XLogP1.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone (CID 91919632) is (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone is CN1CCC2(CC1)CN(C(=O)c1ccnn1C)Cc1ccccc1O2.
What is the InChIKey of (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
The InChIKey is AGBWZCNNGCIFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-11-8-19(9-12-21)14-23(18(24)16-7-10-20-22(16)2)13-15-5-3-4-6-17(15)25-19/h3-7,10H,8-9,11-14H2,1-2H3.
What are the key properties of (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone has a molecular weight of 340.43 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone is sourced from PubChem (CID 91919632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).