(4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C17H29N3O4 — CID 110127016

IUPAC(4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CCN(C(=O)C3CCNCC3)CC[C@@H]21
InChIInChI=1S/C17H29N3O4/c1-23-11-10-20-14-4-8-19(9-5-15(14)24-12-16(20)21)17(22)13-2-6-18-7-3-13/h13-15,18H,2-12H2,1H3/t14-,15-/m0/s1
InChIKeyPXYLDNCRMDBTKC-GJZGRUSLSA-N
MW339.44 g/mol
LogP-0.15
Rot. Bonds4

About (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110127016) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110127016
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CCN(C(=O)C3CCNCC3)CC[C@@H]21
InChIInChI=1S/C17H29N3O4/c1-23-11-10-20-14-4-8-19(9-5-15(14)24-12-16(20)21)17(22)13-2-6-18-7-3-13/h13-15,18H,2-12H2,1H3/t14-,15-/m0/s1
InChIKeyPXYLDNCRMDBTKC-GJZGRUSLSA-N
XLogP-0.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Related Compounds

azepan-4-yl-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 122569705
ethane;(4-methylpiperazin-1-yl)-piperidin-4-ylmethanone
CID 176554643
(4aR,8aS)-1-(2-methoxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 118759721
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 98896809
2-(2-methoxyethyl)-8-(oxane-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896376
(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110140023
1-(2-methoxyethyl)-4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110245917
piperidin-4-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103797757
[4-(2-methylpropoxy)piperidin-1-yl]-piperidin-4-ylmethanone
CID 119300129
(4-ethyl-4-methylpiperidin-1-yl)-piperidin-4-ylmethanone
CID 63160104
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 124694194

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110127016) is (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is COCCN1C(=O)CO[C@H]2CCN(C(=O)C3CCNCC3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is PXYLDNCRMDBTKC-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-23-11-10-20-14-4-8-19(9-5-15(14)24-12-16(20)21)17(22)13-2-6-18-7-3-13/h13-15,18H,2-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 339.44 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-(2-methoxyethyl)-7-(piperidine-4-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110127016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).