[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C18H27N3O3 — CID 131652948

IUPAC[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2OCCN(CC3CC3)C2CC1
InChIInChI=1S/C18H27N3O3/c1-12-17(13(2)24-19-12)18(22)20-7-5-15-16(6-8-20)23-10-9-21(15)11-14-3-4-14/h14-16H,3-11H2,1-2H3
InChIKeySQNBGLVBRHOGHU-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.01
Rot. Bonds3

About [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 131652948) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID131652948
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2OCCN(CC3CC3)C2CC1
InChIInChI=1S/C18H27N3O3/c1-12-17(13(2)24-19-12)18(22)20-7-5-15-16(6-8-20)23-10-9-21(15)11-14-3-4-14/h14-16H,3-11H2,1-2H3
InChIKeySQNBGLVBRHOGHU-UHFFFAOYSA-N
XLogP2.01
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4aS,9aS)-4-(cyclopropylmethyl)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124835610
(7-tert-butyl-1,4-oxazepan-4-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 138009760
3-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941064
3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propanoic acid
CID 62215789
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carbonitrile
CID 49063486
[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98897595
N-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446266
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500616
(3,5-dimethyl-1,2-oxazol-4-yl)-[1-(oxolan-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 131679299
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91786172
6-(difluoromethyl)-3-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943817
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105652

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 131652948) is [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC2OCCN(CC3CC3)C2CC1.
What is the InChIKey of [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is SQNBGLVBRHOGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-17(13(2)24-19-12)18(22)20-7-5-15-16(6-8-20)23-10-9-21(15)11-14-3-4-14/h14-16H,3-11H2,1-2H3.
What are the key properties of [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 333.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 131652948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).