[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C16H18ClNO4 — CID 94486869

IUPAC[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C16H18ClNO4/c17-11-8-10(9-14-15(11)22-7-6-21-14)16(19)18-4-5-20-13-3-1-2-12(13)18/h8-9,12-13H,1-7H2/t12-,13+/m1/s1
InChIKeySLEKGGORQLWWRC-OLZOCXBDSA-N
MW323.78 g/mol
LogP2.50
Rot. Bonds1

About [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 94486869) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID94486869
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C16H18ClNO4/c17-11-8-10(9-14-15(11)22-7-6-21-14)16(19)18-4-5-20-13-3-1-2-12(13)18/h8-9,12-13H,1-7H2/t12-,13+/m1/s1
InChIKeySLEKGGORQLWWRC-OLZOCXBDSA-N
XLogP2.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone with MolForge

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Related Compounds

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487242
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487240
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 56798567
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone
CID 62174892
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone
CID 38001053
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 75467645
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)furan-3-carboxylic acid
CID 113432299

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 94486869) is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCO[C@H]2CCC[C@H]21.
What is the InChIKey of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is SLEKGGORQLWWRC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-11-8-10(9-14-15(11)22-7-6-21-14)16(19)18-4-5-20-13-3-1-2-12(13)18/h8-9,12-13H,1-7H2/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 323.78 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 94486869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).