(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone

C20H21N5O2 — CID 131689336

IUPAC(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone
SMILESCc1cnc2n1-c1ccccc1OC1(CCN(C(=O)c3ccn[nH]3)CC1)C2
InChIInChI=1S/C20H21N5O2/c1-14-13-21-18-12-20(27-17-5-3-2-4-16(17)25(14)18)7-10-24(11-8-20)19(26)15-6-9-22-23-15/h2-6,9,13H,7-8,10-12H2,1H3,(H,22,23)
InChIKeyBXWSPKRIMQOWEV-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.51
Rot. Bonds1

About (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone

(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone (PubChem CID 131689336) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone
PubChem CID131689336
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone
SMILESCc1cnc2n1-c1ccccc1OC1(CCN(C(=O)c3ccn[nH]3)CC1)C2
InChIInChI=1S/C20H21N5O2/c1-14-13-21-18-12-20(27-17-5-3-2-4-16(17)25(14)18)7-10-24(11-8-20)19(26)15-6-9-22-23-15/h2-6,9,13H,7-8,10-12H2,1H3,(H,22,23)
InChIKeyBXWSPKRIMQOWEV-UHFFFAOYSA-N
XLogP2.51
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone
CID 131689335
(5-methylfuran-2-yl)-spiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-ylmethanone
CID 131691235
(3-hydroxy-3-methylpyrrolidin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 103727095
[1-methyl-3-(pyrrolidine-1-carbonyl)spiro[4,7-dihydropyrano[4,3-c]pyrazole-6,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 146068229
(4-methylpiperazin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 60779006
[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 91915586
6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69071495
[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70709938
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
CID 134792424
4-ethyl-1-methyl-9-(1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495690
1H-pyrazol-5-yl-[4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 91924308

Frequently Asked Questions

What is the IUPAC name of (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone?
The IUPAC name of (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone (CID 131689336) is (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone is Cc1cnc2n1-c1ccccc1OC1(CCN(C(=O)c3ccn[nH]3)CC1)C2.
What is the InChIKey of (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone?
The InChIKey is BXWSPKRIMQOWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-13-21-18-12-20(27-17-5-3-2-4-16(17)25(14)18)7-10-24(11-8-20)19(26)15-6-9-22-23-15/h2-6,9,13H,7-8,10-12H2,1H3,(H,22,23).
What are the key properties of (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone?
(1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone has a molecular weight of 363.42 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylspiro[4H-imidazo[2,1-d][1,5]benzoxazepine-5,4'-piperidine]-1'-yl)-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 131689336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).