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

C16H17ClN2O2 — CID 94643496

IUPAC[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
SMILESO=C(c1[nH]c2ccccc2c1Cl)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C16H17ClN2O2/c17-14-10-4-1-2-5-11(10)18-15(14)16(20)19-8-9-21-13-7-3-6-12(13)19/h1-2,4-5,12-13,18H,3,6-9H2/t12-,13-/m1/s1
InChIKeyPODCEFSCBAMOTK-CHWSQXEVSA-N
MW304.78 g/mol
LogP3.21
Rot. Bonds1

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

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone (PubChem CID 94643496) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
PubChem CID94643496
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
SMILESO=C(c1[nH]c2ccccc2c1Cl)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C16H17ClN2O2/c17-14-10-4-1-2-5-11(10)18-15(14)16(20)19-8-9-21-13-7-3-6-12(13)19/h1-2,4-5,12-13,18H,3,6-9H2/t12-,13-/m1/s1
InChIKeyPODCEFSCBAMOTK-CHWSQXEVSA-N
XLogP3.21
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 94200597
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95580375
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(3-chloro-1H-indol-2-yl)-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 72886711
(3-chloro-1H-indol-2-yl)-[3-(5-ethylfuran-2-yl)morpholin-4-yl]methanone
CID 139002451
1-[2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 72840028
(3-chloro-1H-indol-2-yl)-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 55911350
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone
CID 94486996
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone?
The IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone (CID 94643496) is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone?
The canonical SMILES for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone is O=C(c1[nH]c2ccccc2c1Cl)N1CCO[C@@H]2CCC[C@H]21.
What is the InChIKey of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone?
The InChIKey is PODCEFSCBAMOTK-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-14-10-4-1-2-5-11(10)18-15(14)16(20)19-8-9-21-13-7-3-6-12(13)19/h1-2,4-5,12-13,18H,3,6-9H2/t12-,13-/m1/s1.
What are the key properties of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone?
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone is sourced from PubChem (CID 94643496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).