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

C17H32N2O — CID 58493266

IUPAC(3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCC(C)[C@H]1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)CN1C
InChIInChI=1S/C17H32N2O/c1-11(2)13-15(20)18-14(17(6,7)8)12(10-19(13)9)16(3,4)5/h11,13H,10H2,1-9H3,(H,18,20)/t13-/m0/s1
InChIKeyNWGDGMDKUCDFLC-ZDUSSCGKSA-N
MW280.46 g/mol
LogP3.42
Rot. Bonds1

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

(3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 58493266) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name(3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID58493266
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name(3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCC(C)[C@H]1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)CN1C
InChIInChI=1S/C17H32N2O/c1-11(2)13-15(20)18-14(17(6,7)8)12(10-19(13)9)16(3,4)5/h11,13H,10H2,1-9H3,(H,18,20)/t13-/m0/s1
InChIKeyNWGDGMDKUCDFLC-ZDUSSCGKSA-N
XLogP3.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 58493266) is (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one is CC(C)[C@H]1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)CN1C.
What is the InChIKey of (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is NWGDGMDKUCDFLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H32N2O/c1-11(2)13-15(20)18-14(17(6,7)8)12(10-19(13)9)16(3,4)5/h11,13H,10H2,1-9H3,(H,18,20)/t13-/m0/s1.
What are the key properties of (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
(3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 280.46 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-ditert-butyl-4-methyl-3-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 58493266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).