(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone

C18H25N3O2 — CID 155877544

IUPAC(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone
SMILESC=CCN1CCOC2CCN(C(=O)c3ccc(C)nc3)CCC21
InChIInChI=1S/C18H25N3O2/c1-3-8-20-11-12-23-17-7-10-21(9-6-16(17)20)18(22)15-5-4-14(2)19-13-15/h3-5,13,16-17H,1,6-12H2,2H3
InChIKeyXRXAONPSEXVCHW-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.88
Rot. Bonds3

About (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone

(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone (PubChem CID 155877544) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone
PubChem CID155877544
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone
SMILESC=CCN1CCOC2CCN(C(=O)c3ccc(C)nc3)CCC21
InChIInChI=1S/C18H25N3O2/c1-3-8-20-11-12-23-17-7-10-21(9-6-16(17)20)18(22)15-5-4-14(2)19-13-15/h3-5,13,16-17H,1,6-12H2,2H3
InChIKeyXRXAONPSEXVCHW-UHFFFAOYSA-N
XLogP1.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone
CID 134078233
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 51082370
(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823731
[4-(2-aminoethoxy)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 82701353
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-3-pyridinyl)methanone
CID 10445416
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 110129273
N-cyclopropyl-2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 43045355

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone?
The IUPAC name of (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone (CID 155877544) is (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone.
What is the SMILES notation for (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone?
The canonical SMILES for (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone is C=CCN1CCOC2CCN(C(=O)c3ccc(C)nc3)CCC21.
What is the InChIKey of (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone?
The InChIKey is XRXAONPSEXVCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-8-20-11-12-23-17-7-10-21(9-6-16(17)20)18(22)15-5-4-14(2)19-13-15/h3-5,13,16-17H,1,6-12H2,2H3.
What are the key properties of (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone?
(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone is sourced from PubChem (CID 155877544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).