(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C24H25N3O4 — CID 23574477

IUPAC(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCC(=O)N1Cc3ccccc3C1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C24H25N3O4/c1-30-21-11-19-20(25-13-18-7-4-9-27(18)24(19)29)12-22(21)31-10-8-23(28)26-14-16-5-2-3-6-17(16)15-26/h2-3,5-6,11-13,18H,4,7-10,14-15H2,1H3/t18-/m0/s1
InChIKeyIULUFADXXMJMMQ-SFHVURJKSA-N
MW419.48 g/mol
LogP3.33
Rot. Bonds5

About (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 23574477) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID23574477
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCC(=O)N1Cc3ccccc3C1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C24H25N3O4/c1-30-21-11-19-20(25-13-18-7-4-9-27(18)24(19)29)12-22(21)31-10-8-23(28)26-14-16-5-2-3-6-17(16)15-26/h2-3,5-6,11-13,18H,4,7-10,14-15H2,1H3/t18-/m0/s1
InChIKeyIULUFADXXMJMMQ-SFHVURJKSA-N
XLogP3.33
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 23574477) is (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCC(=O)N1Cc3ccccc3C1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is IULUFADXXMJMMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-30-21-11-19-20(25-13-18-7-4-9-27(18)24(19)29)12-22(21)31-10-8-23(28)26-14-16-5-2-3-6-17(16)15-26/h2-3,5-6,11-13,18H,4,7-10,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 419.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 23574477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).