(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione

C13H13BrN2O2 — CID 7333265

IUPAC(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C13H13BrN2O2/c14-8-4-5-10-9(7-8)13(18)16-6-2-1-3-11(16)12(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17)/t11-/m0/s1
InChIKeyMEYDWZHRAVSSHP-NSHDSACASA-N
MW309.16 g/mol
LogP2.40
Rot. Bonds

About (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione

(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione (PubChem CID 7333265) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione.

Molecular Properties

Compound Name(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
PubChem CID7333265
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C13H13BrN2O2/c14-8-4-5-10-9(7-8)13(18)16-6-2-1-3-11(16)12(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17)/t11-/m0/s1
InChIKeyMEYDWZHRAVSSHP-NSHDSACASA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 165342590
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561800
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
(4aS)-9-bromo-3-[(2S)-2-(methylamino)propanoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7135511
(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142518
9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133714
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
CID 3496154
1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 9424317
1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one
CID 79296592

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The IUPAC name of (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione (CID 7333265) is (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione.
What is the SMILES notation for (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The canonical SMILES for (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione is O=C1Nc2ccc(Br)cc2C(=O)N2CCCC[C@@H]12.
What is the InChIKey of (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
The InChIKey is MEYDWZHRAVSSHP-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-8-4-5-10-9(7-8)13(18)16-6-2-1-3-11(16)12(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17)/t11-/m0/s1.
What are the key properties of (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione?
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione has a molecular weight of 309.16 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione is sourced from PubChem (CID 7333265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).