4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C27H31N3O5 — CID 110148075

IUPAC4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21
InChIInChI=1S/C27H31N3O5/c1-27(2)17-13-20-22(34-25(17)16-7-5-10-21(31)26(16)35-27)11-6-12-29(20)15-24(33)30-14-23(32)28-18-8-3-4-9-19(18)30/h3-5,7-10,17,20,22,25,31H,6,11-15H2,1-2H3,(H,28,32)/t17-,20-,22-,25+/m1/s1
InChIKeySPWNTRAMCHFHKB-KJFBJOSPSA-N
MW477.56 g/mol
LogP3.46
Rot. Bonds2

About 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 110148075) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID110148075
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21
InChIInChI=1S/C27H31N3O5/c1-27(2)17-13-20-22(34-25(17)16-7-5-10-21(31)26(16)35-27)11-6-12-29(20)15-24(33)30-14-23(32)28-18-8-3-4-9-19(18)30/h3-5,7-10,17,20,22,25,31H,6,11-15H2,1-2H3,(H,28,32)/t17-,20-,22-,25+/m1/s1
InChIKeySPWNTRAMCHFHKB-KJFBJOSPSA-N
XLogP3.46
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-[(1S,10S,12S,17S)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110157238
4-[2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110157234
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
4-[2-[(1R,10R,12S,17R)-5,9,9-trimethyl-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 110148090
2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147561
2-[[2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetyl]amino]benzoic acid
CID 110147929
N,N-dimethyl-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 47015502
4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440102
4-[2-(2-benzylpyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783225
4-[2-[(2R)-2-benzylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 32745687
4-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440117
(E)-3-[4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]phenyl]prop-2-enoic acid
CID 110166556

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 110148075) is 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one is CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21.
What is the InChIKey of 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is SPWNTRAMCHFHKB-KJFBJOSPSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2)17-13-20-22(34-25(17)16-7-5-10-21(31)26(16)35-27)11-6-12-29(20)15-24(33)30-14-23(32)28-18-8-3-4-9-19(18)30/h3-5,7-10,17,20,22,25,31H,6,11-15H2,1-2H3,(H,28,32)/t17-,20-,22-,25+/m1/s1.
What are the key properties of 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 477.56 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 110148075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).