(5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone

C21H27N3O3 — CID 97401451

IUPAC(5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone
SMILESCc1oncc1C(=O)N1CCC2(CC1)OCCN(C(C)C)c1ccccc12
InChIInChI=1S/C21H27N3O3/c1-15(2)24-12-13-26-21(18-6-4-5-7-19(18)24)8-10-23(11-9-21)20(25)17-14-22-27-16(17)3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyGSVHLZMDIRBSLM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.36
Rot. Bonds2

About (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone

(5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone (PubChem CID 97401451) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone
PubChem CID97401451
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone
SMILESCc1oncc1C(=O)N1CCC2(CC1)OCCN(C(C)C)c1ccccc12
InChIInChI=1S/C21H27N3O3/c1-15(2)24-12-13-26-21(18-6-4-5-7-19(18)24)8-10-23(11-9-21)20(25)17-14-22-27-16(17)3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyGSVHLZMDIRBSLM-UHFFFAOYSA-N
XLogP3.36
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone
CID 97401450
(4,4-difluoropiperidin-1-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 121184594
(5-methyl-1,2-oxazol-4-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068724
[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 133115078
(4-hydroxyiminopiperidin-1-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 24702028
(5-methyl-1,2-oxazol-4-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334399
(5S)-9-(5-methyl-1,2-oxazole-4-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97484678
2-(2-methoxyethyl)-8-(5-methyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896118
9-(5-methyl-1,2-oxazole-4-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451098
(3-aminoazetidin-1-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 65244931
(5-methyl-1,2-oxazol-4-yl)-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97452469
1-methyl-1'-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 56915501

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone (CID 97401451) is (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone is Cc1oncc1C(=O)N1CCC2(CC1)OCCN(C(C)C)c1ccccc12.
What is the InChIKey of (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone?
The InChIKey is GSVHLZMDIRBSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)24-12-13-26-21(18-6-4-5-7-19(18)24)8-10-23(11-9-21)20(25)17-14-22-27-16(17)3/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone?
(5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-4-yl)-(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 97401451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).