3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione

C14H16N2O2 — CID 165342590

IUPAC3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESCc1ccc2c(c1)NC(=O)C1CCCCN1C2=O
InChIInChI=1S/C14H16N2O2/c1-9-5-6-10-11(8-9)15-13(17)12-4-2-3-7-16(12)14(10)18/h5-6,8,12H,2-4,7H2,1H3,(H,15,17)
InChIKeyDERZHRREWXYBNA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.94
Rot. Bonds

About 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione

3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione (PubChem CID 165342590) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione.

Molecular Properties

Compound Name3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
PubChem CID165342590
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESCc1ccc2c(c1)NC(=O)C1CCCCN1C2=O
InChIInChI=1S/C14H16N2O2/c1-9-5-6-10-11(8-9)15-13(17)12-4-2-3-7-16(12)14(10)18/h5-6,8,12H,2-4,7H2,1H3,(H,15,17)
InChIKeyDERZHRREWXYBNA-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 81136783
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
CID 143528648
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561800
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one
CID 79296592
(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833
(6aS,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 38345850
8-chloro-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3671948

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The IUPAC name of 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione (CID 165342590) is 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione.
What is the SMILES notation for 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The canonical SMILES for 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione is Cc1ccc2c(c1)NC(=O)C1CCCCN1C2=O.
What is the InChIKey of 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The InChIKey is DERZHRREWXYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-5-6-10-11(8-9)15-13(17)12-4-2-3-7-16(12)14(10)18/h5-6,8,12H,2-4,7H2,1H3,(H,15,17).
What are the key properties of 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione has a molecular weight of 244.29 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione is sourced from PubChem (CID 165342590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).