6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione

C21H19ClN2O4 — CID 56676795

IUPAC6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
SMILESO=C1c2cc3c(cc2OCN1CCc1ccc(Cl)cc1)C(=O)N1CCCC1O3
InChIInChI=1S/C21H19ClN2O4/c22-14-5-3-13(4-6-14)7-9-23-12-27-17-10-16-18(11-15(17)20(23)25)28-19-2-1-8-24(19)21(16)26/h3-6,10-11,19H,1-2,7-9,12H2
InChIKeyGJTMFMLRTPRAHO-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.33
Rot. Bonds3

About 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione

6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione (PubChem CID 56676795) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
PubChem CID56676795
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
SMILESO=C1c2cc3c(cc2OCN1CCc1ccc(Cl)cc1)C(=O)N1CCCC1O3
InChIInChI=1S/C21H19ClN2O4/c22-14-5-3-13(4-6-14)7-9-23-12-27-17-10-16-18(11-15(17)20(23)25)28-19-2-1-8-24(19)21(16)26/h3-6,10-11,19H,1-2,7-9,12H2
InChIKeyGJTMFMLRTPRAHO-UHFFFAOYSA-N
XLogP3.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione with MolForge

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Related Compounds

6-(2-pyridin-3-ylethyl)-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
CID 56680120
6-(2-hydroxy-2-phenylethyl)-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
CID 56659900
2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
CID 11776141
(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one
CID 57103005
(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69060460
1-[2-(4-chlorophenyl)ethyl]-4-methylazepane
CID 166314408
(3aR,5R)-5-(4-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[2,1-c][2,4]benzoxazepin-10-one
CID 71524522
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
3-(2-chloroethyl)-6-methyl-2H-1,3-benzoxazin-4-one
CID 10105088
4-[1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1-cyclohexylpiperazin-2-one
CID 45173232
4-[(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1-cyclohexylpiperazin-2-one
CID 42189233
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
The IUPAC name of 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione (CID 56676795) is 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione is O=C1c2cc3c(cc2OCN1CCc1ccc(Cl)cc1)C(=O)N1CCCC1O3.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
The InChIKey is GJTMFMLRTPRAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-14-5-3-13(4-6-14)7-9-23-12-27-17-10-16-18(11-15(17)20(23)25)28-19-2-1-8-24(19)21(16)26/h3-6,10-11,19H,1-2,7-9,12H2.
What are the key properties of 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione has a molecular weight of 398.85 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione is sourced from PubChem (CID 56676795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).