(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one

C25H21ClN2O4 — CID 1240690

IUPAC(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
SMILESCOc1ccc(C2=Nc3cc(Cl)ccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]3C2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-30-16-7-4-14(5-8-16)18-13-21-17-9-11-22(31-2)24(32-3)23(17)25(29)28(21)20-10-6-15(26)12-19(20)27-18/h4-12,21H,13H2,1-3H3/t21-/m1/s1
InChIKeyYOAGUTCSBCFPOA-OAQYLSRUSA-N
MW448.91 g/mol
LogP5.59
Rot. Bonds4

About (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one

(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one (PubChem CID 1240690) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one.

Molecular Properties

Compound Name(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
PubChem CID1240690
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
SMILESCOc1ccc(C2=Nc3cc(Cl)ccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]3C2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-30-16-7-4-14(5-8-16)18-13-21-17-9-11-22(31-2)24(32-3)23(17)25(29)28(21)20-10-6-15(26)12-19(20)27-18/h4-12,21H,13H2,1-3H3/t21-/m1/s1
InChIKeyYOAGUTCSBCFPOA-OAQYLSRUSA-N
XLogP5.59
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-2-(4-methoxyphenyl)-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
CID 2864509
(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718786
2-(4-fluorophenyl)-6,7-dimethoxy-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
CID 2939465
6,7-dimethoxy-2-(4-phenylphenyl)-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
CID 2864072
7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640097
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072437
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124819813
1-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 2967936
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
CID 122390211
5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640123

Frequently Asked Questions

What is the IUPAC name of (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
The IUPAC name of (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one (CID 1240690) is (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one.
What is the SMILES notation for (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
The canonical SMILES for (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one is COc1ccc(C2=Nc3cc(Cl)ccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]3C2)cc1.
What is the InChIKey of (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
The InChIKey is YOAGUTCSBCFPOA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-30-16-7-4-14(5-8-16)18-13-21-17-9-11-22(31-2)24(32-3)23(17)25(29)28(21)20-10-6-15(26)12-19(20)27-18/h4-12,21H,13H2,1-3H3/t21-/m1/s1.
What are the key properties of (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one has a molecular weight of 448.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one is sourced from PubChem (CID 1240690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).