1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

C22H29N5O3 — CID 110213552

IUPAC1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
SMILESCC(=O)N1Cc2ccccc2OC2(CCCN(C(=O)CCn3nc(C)nc3C)C2)C1
InChIInChI=1S/C22H29N5O3/c1-16-23-17(2)27(24-16)12-9-21(29)25-11-6-10-22(14-25)15-26(18(3)28)13-19-7-4-5-8-20(19)30-22/h4-5,7-8H,6,9-15H2,1-3H3
InChIKeyUPODPKWMLGOGII-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.09
Rot. Bonds3

About 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one

1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 110213552) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
PubChem CID110213552
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
SMILESCC(=O)N1Cc2ccccc2OC2(CCCN(C(=O)CCn3nc(C)nc3C)C2)C1
InChIInChI=1S/C22H29N5O3/c1-16-23-17(2)27(24-16)12-9-21(29)25-11-6-10-22(14-25)15-26(18(3)28)13-19-7-4-5-8-20(19)30-22/h4-5,7-8H,6,9-15H2,1-3H3
InChIKeyUPODPKWMLGOGII-UHFFFAOYSA-N
XLogP2.09
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 51587167
1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 92550062
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
CID 155994956
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985
(5S)-9-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719735
1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 110213539
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069023
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 110213580
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CID 166407522
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one (CID 110213552) is 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is CC(=O)N1Cc2ccccc2OC2(CCCN(C(=O)CCn3nc(C)nc3C)C2)C1.
What is the InChIKey of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is UPODPKWMLGOGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-23-17(2)27(24-16)12-9-21(29)25-11-6-10-22(14-25)15-26(18(3)28)13-19-7-4-5-8-20(19)30-22/h4-5,7-8H,6,9-15H2,1-3H3.
What are the key properties of 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one?
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 411.51 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 110213552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).