(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one

C14H20N2O — CID 124678191

IUPAC(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESC[C@@H]1CC(=O)C2=C(C1)N[C@H]1CCCC[C@H]1N=C2
InChIInChI=1S/C14H20N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h8-9,11-12,16H,2-7H2,1H3/t9-,11+,12-/m0/s1
InChIKeyAJNXQRAELOAUAL-WCQGTBRESA-N
MW232.33 g/mol
LogP2.22
Rot. Bonds

About (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one

(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 124678191) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID124678191
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESC[C@@H]1CC(=O)C2=C(C1)N[C@H]1CCCC[C@H]1N=C2
InChIInChI=1S/C14H20N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h8-9,11-12,16H,2-7H2,1H3/t9-,11+,12-/m0/s1
InChIKeyAJNXQRAELOAUAL-WCQGTBRESA-N
XLogP2.22
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (CID 124678191) is (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is C[C@@H]1CC(=O)C2=C(C1)N[C@H]1CCCC[C@H]1N=C2.
What is the InChIKey of (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AJNXQRAELOAUAL-WCQGTBRESA-N. The full InChI is InChI=1S/C14H20N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h8-9,11-12,16H,2-7H2,1H3/t9-,11+,12-/m0/s1.
What are the key properties of (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one?
(4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 232.33 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S,11aS)-9-methyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 124678191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).