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

C28H33N3O4 — CID 110148090

IUPAC4-[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
SMILESCc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@H]3O[C@@H]21
InChIInChI=1S/C28H33N3O4/c1-17-8-9-19-24(12-17)35-28(2,3)20-13-18-14-30(11-10-23(18)34-27(19)20)16-26(33)31-15-25(32)29-21-6-4-5-7-22(21)31/h4-9,12,18,20,23,27H,10-11,13-16H2,1-3H3,(H,29,32)/t18-,20+,23+,27-/m0/s1
InChIKeyBKXIOMCQZZBIAE-VMMBVYDISA-N
MW475.59 g/mol
LogP3.92
Rot. Bonds2

About 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

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 (PubChem CID 110148090) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID110148090
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name4-[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
SMILESCc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N4CC(=O)Nc5ccccc54)CC[C@H]3O[C@@H]21
InChIInChI=1S/C28H33N3O4/c1-17-8-9-19-24(12-17)35-28(2,3)20-13-18-14-30(11-10-23(18)34-27(19)20)16-26(33)31-15-25(32)29-21-6-4-5-7-22(21)31/h4-9,12,18,20,23,27H,10-11,13-16H2,1-3H3,(H,29,32)/t18-,20+,23+,27-/m0/s1
InChIKeyBKXIOMCQZZBIAE-VMMBVYDISA-N
XLogP3.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)OC(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-[(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?
The InChIKey is BKXIOMCQZZBIAE-VMMBVYDISA-N. The full InChI is InChI=1S/C28H33N3O4/c1-17-8-9-19-24(12-17)35-28(2,3)20-13-18-14-30(11-10-23(18)34-27(19)20)16-26(33)31-15-25(32)29-21-6-4-5-7-22(21)31/h4-9,12,18,20,23,27H,10-11,13-16H2,1-3H3,(H,29,32)/t18-,20+,23+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.59 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110148090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).