11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C20H21N5O2 — CID 15106905

IUPAC11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CC2CN(C(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2C1
InChIInChI=1S/C20H21N5O2/c1-23-9-13-11-24(12-14(13)10-23)20(27)25-17-7-3-2-5-15(17)19(26)22-16-6-4-8-21-18(16)25/h2-8,13-14H,9-12H2,1H3,(H,22,26)
InChIKeyKFIOFOGKWWNPLA-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.40
Rot. Bonds

About 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 15106905) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID15106905
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CC2CN(C(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2C1
InChIInChI=1S/C20H21N5O2/c1-23-9-13-11-24(12-14(13)10-23)20(27)25-17-7-3-2-5-15(17)19(26)22-16-6-4-8-21-18(16)25/h2-8,13-14H,9-12H2,1H3,(H,22,26)
InChIKeyKFIOFOGKWWNPLA-UHFFFAOYSA-N
XLogP2.40
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 15106905) is 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN1CC2CN(C(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2C1.
What is the InChIKey of 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is KFIOFOGKWWNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-23-9-13-11-24(12-14(13)10-23)20(27)25-17-7-3-2-5-15(17)19(26)22-16-6-4-8-21-18(16)25/h2-8,13-14H,9-12H2,1H3,(H,22,26).
What are the key properties of 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 363.42 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15106905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).