[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone

C20H24Cl2N2O3 — CID 94103130

IUPAC[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCC[C@@H]1C(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H24Cl2N2O3/c21-13-7-8-15(22)14(12-13)19(25)23-9-3-5-17(23)20(26)24-10-11-27-18-6-2-1-4-16(18)24/h7-8,12,16-18H,1-6,9-11H2/t16-,17+,18-/m0/s1
InChIKeyOGZDZKXHQKZCSV-KSZLIROESA-N
MW411.33 g/mol
LogP3.77
Rot. Bonds2

About [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone

[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone (PubChem CID 94103130) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
PubChem CID94103130
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCC[C@@H]1C(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H24Cl2N2O3/c21-13-7-8-15(22)14(12-13)19(25)23-9-3-5-17(23)20(26)24-10-11-27-18-6-2-1-4-16(18)24/h7-8,12,16-18H,1-6,9-11H2/t16-,17+,18-/m0/s1
InChIKeyOGZDZKXHQKZCSV-KSZLIROESA-N
XLogP3.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone with MolForge

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Related Compounds

[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95270564
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316
(2S)-1-(2,5-dichlorobenzoyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrrolidine-2-carboxamide
CID 35263471
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-(2,5-dichlorobenzoyl)piperidin-2-yl]methanone
CID 71661221
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180
N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide
CID 94636307
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538641
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
(2R)-1-(2,5-dichlorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 51937320

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone (CID 94103130) is [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone is O=C(c1cc(Cl)ccc1Cl)N1CCC[C@@H]1C(=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
The InChIKey is OGZDZKXHQKZCSV-KSZLIROESA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c21-13-7-8-15(22)14(12-13)19(25)23-9-3-5-17(23)20(26)24-10-11-27-18-6-2-1-4-16(18)24/h7-8,12,16-18H,1-6,9-11H2/t16-,17+,18-/m0/s1.
What are the key properties of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone has a molecular weight of 411.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 94103130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).