(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one

C17H30N2O — CID 58493316

IUPAC(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@@H]2CCCCN2C1
InChIInChI=1S/C17H30N2O/c1-16(2,3)12-11-19-10-8-7-9-13(19)15(20)18-14(12)17(4,5)6/h13H,7-11H2,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyBJSMCBWTVYVMBL-ZDUSSCGKSA-N
MW278.44 g/mol
LogP3.32
Rot. Bonds

About (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one

(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one (PubChem CID 58493316) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one
PubChem CID58493316
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@@H]2CCCCN2C1
InChIInChI=1S/C17H30N2O/c1-16(2,3)12-11-19-10-8-7-9-13(19)15(20)18-14(12)17(4,5)6/h13H,7-11H2,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyBJSMCBWTVYVMBL-ZDUSSCGKSA-N
XLogP3.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one (CID 58493316) is (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one is CC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@@H]2CCCCN2C1.
What is the InChIKey of (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one?
The InChIKey is BJSMCBWTVYVMBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N2O/c1-16(2,3)12-11-19-10-8-7-9-13(19)15(20)18-14(12)17(4,5)6/h13H,7-11H2,1-6H3,(H,18,20)/t13-/m0/s1.
What are the key properties of (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one?
(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one has a molecular weight of 278.44 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 58493316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).