(6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C22H20N2O3 — CID 46196691

IUPAC(6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccccc3)C[C@H]1C=N2
InChIInChI=1S/C22H20N2O3/c1-26-20-11-18-19(12-21(20)27-2)23-13-17-10-16(14-24(17)22(18)25)9-8-15-6-4-3-5-7-15/h3-9,11-14,17H,10H2,1-2H3/b9-8+/t17-/m0/s1
InChIKeyBQRMFPADDAYICD-IJDCCNJMSA-N
MW360.41 g/mol
LogP4.23
Rot. Bonds4

About (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46196691) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46196691
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccccc3)C[C@H]1C=N2
InChIInChI=1S/C22H20N2O3/c1-26-20-11-18-19(12-21(20)27-2)23-13-17-10-16(14-24(17)22(18)25)9-8-15-6-4-3-5-7-15/h3-9,11-14,17H,10H2,1-2H3/b9-8+/t17-/m0/s1
InChIKeyBQRMFPADDAYICD-IJDCCNJMSA-N
XLogP4.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46196691) is (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccccc3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is BQRMFPADDAYICD-IJDCCNJMSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-26-20-11-18-19(12-21(20)27-2)23-13-17-10-16(14-24(17)22(18)25)9-8-15-6-4-3-5-7-15/h3-9,11-14,17H,10H2,1-2H3/b9-8+/t17-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 360.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46196691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).