1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane

C105H209N5O4 — CID 159589567

IUPAC1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1C(=O)N(C(C)(C)C)c2ccccc2-c2ccccc21.CC(C)(C)C1CCCCN(C(C)(C)C)C1=O.CC(C)(C)C1CCc2ccccc2N(C(C)(C)C)C1=O.CC1=NC(C(C)(C)C)C(=O)N(C(C)(C)C)c2ccccc21
InChIInChI=1S/C22H27NO.C18H26N2O.C18H27NO.C14H27NO.15C2H6.3CH4/c1-21(2,3)19-17-13-8-7-11-15(17)16-12-9-10-14-18(16)23(20(19)24)22(4,5)6;1-12-13-10-8-9-11-14(13)20(18(5,6)7)16(21)15(19-12)17(2,3)4;1-17(2,3)14-12-11-13-9-7-8-10-15(13)19(16(14)20)18(4,5)6;1-13(2,3)11-9-7-8-10-15(12(11)16)14(4,5)6;15*1-2;;;/h7-14,19H,1-6H3;8-11,15H,1-7H3;7-10,14H,11-12H2,1-6H3;11H,7-10H2,1-6H3;15*1-2H3;3*1H4
InChIKeyMKBGYSPPKPFJFQ-UHFFFAOYSA-N
MW1605.86 g/mol
LogP34.87
Rot. Bonds

About 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane

1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane (PubChem CID 159589567) has the molecular formula C105H209N5O4 and a molecular weight of 1605.86 g/mol. Its IUPAC name is 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane.

Molecular Properties

Compound Name1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane
PubChem CID159589567
Molecular FormulaC105H209N5O4
Molecular Weight1605.86 g/mol
Exact Mass1604.63
IUPAC Name1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1C(=O)N(C(C)(C)C)c2ccccc2-c2ccccc21.CC(C)(C)C1CCCCN(C(C)(C)C)C1=O.CC(C)(C)C1CCc2ccccc2N(C(C)(C)C)C1=O.CC1=NC(C(C)(C)C)C(=O)N(C(C)(C)C)c2ccccc21
InChIInChI=1S/C22H27NO.C18H26N2O.C18H27NO.C14H27NO.15C2H6.3CH4/c1-21(2,3)19-17-13-8-7-11-15(17)16-12-9-10-14-18(16)23(20(19)24)22(4,5)6;1-12-13-10-8-9-11-14(13)20(18(5,6)7)16(21)15(19-12)17(2,3)4;1-17(2,3)14-12-11-13-9-7-8-10-15(13)19(16(14)20)18(4,5)6;1-13(2,3)11-9-7-8-10-15(12(11)16)14(4,5)6;15*1-2;;;/h7-14,19H,1-6H3;8-11,15H,1-7H3;7-10,14H,11-12H2,1-6H3;11H,7-10H2,1-6H3;15*1-2H3;3*1H4
InChIKeyMKBGYSPPKPFJFQ-UHFFFAOYSA-N
XLogP34.87
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001605.86
LogP ≤ 534.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane?
The IUPAC name of 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane (CID 159589567) is 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane.
What is the SMILES notation for 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane?
The canonical SMILES for 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1C(=O)N(C(C)(C)C)c2ccccc2-c2ccccc21.CC(C)(C)C1CCCCN(C(C)(C)C)C1=O.CC(C)(C)C1CCc2ccccc2N(C(C)(C)C)C1=O.CC1=NC(C(C)(C)C)C(=O)N(C(C)(C)C)c2ccccc21.
What is the InChIKey of 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane?
The InChIKey is MKBGYSPPKPFJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C18H26N2O.C18H27NO.C14H27NO.15C2H6.3CH4/c1-21(2,3)19-17-13-8-7-11-15(17)16-12-9-10-14-18(16)23(20(19)24)22(4,5)6;1-12-13-10-8-9-11-14(13)20(18(5,6)7)16(21)15(19-12)17(2,3)4;1-17(2,3)14-12-11-13-9-7-8-10-15(13)19(16(14)20)18(4,5)6;1-13(2,3)11-9-7-8-10-15(12(11)16)14(4,5)6;15*1-2;;;/h7-14,19H,1-6H3;8-11,15H,1-7H3;7-10,14H,11-12H2,1-6H3;11H,7-10H2,1-6H3;15*1-2H3;3*1H4.
What are the key properties of 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane?
1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane has a molecular weight of 1605.86 g/mol, XLogP of 34.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane is sourced from PubChem (CID 159589567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).