(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H13BN3O2- — CID 59961018

IUPAC(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc(C)c2c(c1)NC[C@H](/N=[C-]/B=O)C(=O)N2
InChIInChI=1S/C12H13BN3O2/c1-7-3-8(2)11-9(4-7)14-5-10(12(17)16-11)15-6-13-18/h3-4,10,14H,5H2,1-2H3,(H,16,17)/q-1/t10-/m0/s1
InChIKeyGHQJKBYGKLFHPE-JTQLQIEISA-N
MW242.07 g/mol
LogP0.99
Rot. Bonds2

About (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 59961018) has the molecular formula C12H13BN3O2- and a molecular weight of 242.07 g/mol. Its IUPAC name is (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID59961018
Molecular FormulaC12H13BN3O2-
Molecular Weight242.07 g/mol
Exact Mass242.11
IUPAC Name(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc(C)c2c(c1)NC[C@H](/N=[C-]/B=O)C(=O)N2
InChIInChI=1S/C12H13BN3O2/c1-7-3-8(2)11-9(4-7)14-5-10(12(17)16-11)15-6-13-18/h3-4,10,14H,5H2,1-2H3,(H,16,17)/q-1/t10-/m0/s1
InChIKeyGHQJKBYGKLFHPE-JTQLQIEISA-N
XLogP0.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one with MolForge

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Related Compounds

(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 59961019
3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620344
6,8-dimethyl-3-propan-2-yl-3,4-dihydro-1H-quinolin-2-one
CID 82113959
2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 19002419
4,6-dimethyl-2,3-dihydro-1H-indol-3-amine
CID 84739515
5,7-dimethyl-3-(4-methylphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 58771496
8-chloro-3,6-dimethyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 84624728
3-amino-4,6-dimethyl-1,3-dihydroindol-2-one
CID 46736064
5,7-dimethyl-3-(propan-2-ylamino)-1,3-dihydroindol-2-one
CID 82235316
6-chloro-8-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 84619437
6,8-dimethyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 82230386
5,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 82213232

Frequently Asked Questions

What is the IUPAC name of (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 59961018) is (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is Cc1cc(C)c2c(c1)NC[C@H](/N=[C-]/B=O)C(=O)N2.
What is the InChIKey of (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is GHQJKBYGKLFHPE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BN3O2/c1-7-3-8(2)11-9(4-7)14-5-10(12(17)16-11)15-6-13-18/h3-4,10,14H,5H2,1-2H3,(H,16,17)/q-1/t10-/m0/s1.
What are the key properties of (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 242.07 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,8-dimethyl-3-(oxoboranylmethylideneamino)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 59961018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).