(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one

C15H28N2O2 — CID 58493274

IUPAC(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)NC(=O)[C@@H]1CO
InChIInChI=1S/C15H28N2O2/c1-14(2,3)10-8-17(7)11(9-18)13(19)16-12(10)15(4,5)6/h11,18H,8-9H2,1-7H3,(H,16,19)/t11-/m0/s1
InChIKeyRRKQBBJIHBBOLA-NSHDSACASA-N
MW268.40 g/mol
LogP1.76
Rot. Bonds1

About (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one

(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 58493274) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID58493274
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)NC(=O)[C@@H]1CO
InChIInChI=1S/C15H28N2O2/c1-14(2,3)10-8-17(7)11(9-18)13(19)16-12(10)15(4,5)6/h11,18H,8-9H2,1-7H3,(H,16,19)/t11-/m0/s1
InChIKeyRRKQBBJIHBBOLA-NSHDSACASA-N
XLogP1.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 58493274) is (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one is CN1CC(C(C)(C)C)=C(C(C)(C)C)NC(=O)[C@@H]1CO.
What is the InChIKey of (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is RRKQBBJIHBBOLA-NSHDSACASA-N. The full InChI is InChI=1S/C15H28N2O2/c1-14(2,3)10-8-17(7)11(9-18)13(19)16-12(10)15(4,5)6/h11,18H,8-9H2,1-7H3,(H,16,19)/t11-/m0/s1.
What are the key properties of (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 268.40 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 58493274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).