[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone

C18H29N3O3 — CID 124804015

IUPAC[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CC[C@H]2CN(CCN(C)C)CCO[C@H]2C1
InChIInChI=1S/C18H29N3O3/c1-14-5-10-24-17(14)18(22)21-6-4-15-12-20(8-7-19(2)3)9-11-23-16(15)13-21/h5,10,15-16H,4,6-9,11-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyHCZQQCYZZOVNOX-HOTGVXAUSA-N
MW335.45 g/mol
LogP1.31
Rot. Bonds4

About [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone

[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 124804015) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone
PubChem CID124804015
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CC[C@H]2CN(CCN(C)C)CCO[C@H]2C1
InChIInChI=1S/C18H29N3O3/c1-14-5-10-24-17(14)18(22)21-6-4-15-12-20(8-7-19(2)3)9-11-23-16(15)13-21/h5,10,15-16H,4,6-9,11-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyHCZQQCYZZOVNOX-HOTGVXAUSA-N
XLogP1.31
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone with MolForge

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Related Compounds

[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893675
[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893636
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylfuran-2-yl)methanone
CID 98894959
(3-methylfuran-2-yl)-[4-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316109
(3-methylfuran-2-yl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 26316106
4-(3-methylfuran-2-carbonyl)morpholine-2-carbothioamide
CID 79674751
(3-chloropiperidin-1-yl)-(3-methylfuran-2-yl)methanone
CID 63393139
[3-ethyl-4-(methylamino)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 114506554
tert-butyl N-methyl-N-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71862106
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131684006
[(3S,4S)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 133119092
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CID 94182752

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone (CID 124804015) is [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CC[C@H]2CN(CCN(C)C)CCO[C@H]2C1.
What is the InChIKey of [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is HCZQQCYZZOVNOX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-5-10-24-17(14)18(22)21-6-4-15-12-20(8-7-19(2)3)9-11-23-16(15)13-21/h5,10,15-16H,4,6-9,11-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone?
[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 335.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 124804015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).