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

C20H21N5O2 — CID 19801656

IUPAC11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCC2C1CCN2C(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C20H21N5O2/c1-23-11-8-17-16(23)9-12-24(17)20(27)25-15-7-3-2-5-13(15)19(26)22-14-6-4-10-21-18(14)25/h2-7,10,16-17H,8-9,11-12H2,1H3,(H,22,26)
InChIKeyQBUPWEMXZYDTRC-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.68
Rot. Bonds

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

11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 19801656) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID19801656
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCC2C1CCN2C(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C20H21N5O2/c1-23-11-8-17-16(23)9-12-24(17)20(27)25-15-7-3-2-5-13(15)19(26)22-14-6-4-10-21-18(14)25/h2-7,10,16-17H,8-9,11-12H2,1H3,(H,22,26)
InChIKeyQBUPWEMXZYDTRC-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-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-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 19801656) is 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN1CCC2C1CCN2C(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is QBUPWEMXZYDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-23-11-8-17-16(23)9-12-24(17)20(27)25-15-7-3-2-5-13(15)19(26)22-14-6-4-10-21-18(14)25/h2-7,10,16-17H,8-9,11-12H2,1H3,(H,22,26).
What are the key properties of 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 363.42 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19801656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).