(5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one

C11H20N2O — CID 22811247

IUPAC(5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one
SMILESCC1(C)CC(=O)N[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C11H20N2O/c1-11(2)7-10(14)12-8-5-3-4-6-9(8)13-11/h8-9,13H,3-7H2,1-2H3,(H,12,14)/t8-,9-/m1/s1
InChIKeyHERSNCSJFDWFTA-RKDXNWHRSA-N
MW196.29 g/mol
LogP1.19
Rot. Bonds

About (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one

(5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one (PubChem CID 22811247) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one.

Molecular Properties

Compound Name(5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one
PubChem CID22811247
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one
SMILESCC1(C)CC(=O)N[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C11H20N2O/c1-11(2)7-10(14)12-8-5-3-4-6-9(8)13-11/h8-9,13H,3-7H2,1-2H3,(H,12,14)/t8-,9-/m1/s1
InChIKeyHERSNCSJFDWFTA-RKDXNWHRSA-N
XLogP1.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one?
The IUPAC name of (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one (CID 22811247) is (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one.
What is the SMILES notation for (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one?
The canonical SMILES for (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one is CC1(C)CC(=O)N[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one?
The InChIKey is HERSNCSJFDWFTA-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H20N2O/c1-11(2)7-10(14)12-8-5-3-4-6-9(8)13-11/h8-9,13H,3-7H2,1-2H3,(H,12,14)/t8-,9-/m1/s1.
What are the key properties of (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one?
(5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one has a molecular weight of 196.29 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b][1,4]diazepin-2-one is sourced from PubChem (CID 22811247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).