4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C28H33N3O5 — CID 110148084

IUPAC4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@@H]3O[C@H]21
InChIInChI=1S/C28H33N3O5/c1-28(2)19-13-17-14-30(16-25(33)31-15-24(32)29-20-8-4-5-9-21(20)31)12-11-22(17)35-26(19)18-7-6-10-23(34-3)27(18)36-28/h4-10,17,19,22,26H,11-16H2,1-3H3,(H,29,32)/t17-,19+,22+,26-/m1/s1
InChIKeyWSLNLFCNLHKJJQ-DFTONYJCSA-N
MW491.59 g/mol
LogP3.62
Rot. Bonds3

About 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 110148084) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID110148084
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@@H]3O[C@H]21
InChIInChI=1S/C28H33N3O5/c1-28(2)19-13-17-14-30(16-25(33)31-15-24(32)29-20-8-4-5-9-21(20)31)12-11-22(17)35-26(19)18-7-6-10-23(34-3)27(18)36-28/h4-10,17,19,22,26H,11-16H2,1-3H3,(H,29,32)/t17-,19+,22+,26-/m1/s1
InChIKeyWSLNLFCNLHKJJQ-DFTONYJCSA-N
XLogP3.62
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 110148084) is 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one is COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@@H]3O[C@H]21.
What is the InChIKey of 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is WSLNLFCNLHKJJQ-DFTONYJCSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-28(2)19-13-17-14-30(16-25(33)31-15-24(32)29-20-8-4-5-9-21(20)31)12-11-22(17)35-26(19)18-7-6-10-23(34-3)27(18)36-28/h4-10,17,19,22,26H,11-16H2,1-3H3,(H,29,32)/t17-,19+,22+,26-/m1/s1.
What are the key properties of 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 491.59 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,10S,12R,17S)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 110148084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).