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

C27H30ClN3O4 — CID 110157234

IUPAC4-[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
SMILESCC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21
InChIInChI=1S/C27H30ClN3O4/c1-27(2)18-13-21-23(34-26(18)17-12-16(28)9-10-22(17)35-27)8-5-11-30(21)15-25(33)31-14-24(32)29-19-6-3-4-7-20(19)31/h3-4,6-7,9-10,12,18,21,23,26H,5,8,11,13-15H2,1-2H3,(H,29,32)/t18-,21-,23-,26+/m1/s1
InChIKeyIOQYUXFYSIQVSX-BLMQUHDUSA-N
MW496.01 g/mol
LogP4.41
Rot. Bonds2

About 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

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 (PubChem CID 110157234) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID110157234
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name4-[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
SMILESCC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21
InChIInChI=1S/C27H30ClN3O4/c1-27(2)18-13-21-23(34-26(18)17-12-16(28)9-10-22(17)35-27)8-5-11-30(21)15-25(33)31-14-24(32)29-19-6-3-4-7-20(19)31/h3-4,6-7,9-10,12,18,21,23,26H,5,8,11,13-15H2,1-2H3,(H,29,32)/t18-,21-,23-,26+/m1/s1
InChIKeyIOQYUXFYSIQVSX-BLMQUHDUSA-N
XLogP4.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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)-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
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
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
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
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
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
6-chloro-3-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 8986347
2-[4-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]phenoxy]acetic acid
CID 110147854
4-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Oc2ccc(Cl)cc2[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)-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?
The InChIKey is IOQYUXFYSIQVSX-BLMQUHDUSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-27(2)18-13-21-23(34-26(18)17-12-16(28)9-10-22(17)35-27)8-5-11-30(21)15-25(33)31-14-24(32)29-19-6-3-4-7-20(19)31/h3-4,6-7,9-10,12,18,21,23,26H,5,8,11,13-15H2,1-2H3,(H,29,32)/t18-,21-,23-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.01 g/mol, XLogP of 4.41, 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,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 is sourced from PubChem (CID 110157234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).