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

C25H22N2O4 — CID 46907404

IUPAC(6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc2cc(C3=CN4C(=O)c5cc(OC)c(OC)cc5N=C[C@@H]4C3)ccc2c1
InChIInChI=1S/C25H22N2O4/c1-29-20-7-6-15-8-16(4-5-17(15)10-20)18-9-19-13-26-22-12-24(31-3)23(30-2)11-21(22)25(28)27(19)14-18/h4-8,10-14,19H,9H2,1-3H3/t19-/m0/s1
InChIKeyOGAGYNYVTDZWOH-IBGZPJMESA-N
MW414.46 g/mol
LogP4.84
Rot. Bonds4

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

(6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907404) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907404
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc2cc(C3=CN4C(=O)c5cc(OC)c(OC)cc5N=C[C@@H]4C3)ccc2c1
InChIInChI=1S/C25H22N2O4/c1-29-20-7-6-15-8-16(4-5-17(15)10-20)18-9-19-13-26-22-12-24(31-3)23(30-2)11-21(22)25(28)27(19)14-18/h4-8,10-14,19H,9H2,1-3H3/t19-/m0/s1
InChIKeyOGAGYNYVTDZWOH-IBGZPJMESA-N
XLogP4.84
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907404) is (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc2cc(C3=CN4C(=O)c5cc(OC)c(OC)cc5N=C[C@@H]4C3)ccc2c1.
What is the InChIKey of (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is OGAGYNYVTDZWOH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22N2O4/c1-29-20-7-6-15-8-16(4-5-17(15)10-20)18-9-19-13-26-22-12-24(31-3)23(30-2)11-21(22)25(28)27(19)14-18/h4-8,10-14,19H,9H2,1-3H3/t19-/m0/s1.
What are the key properties of (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 414.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,3-dimethoxy-8-(6-methoxynaphthalen-2-yl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).