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

C12H14BN3O2 — CID 59961019

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/C12H14BN3O2/c1-7-3-8(2)11-9(4-7)14-5-10(12(17)16-11)15-6-13-18/h3-4,6,10,14H,5H2,1-2H3,(H,16,17)/b15-6+/t10-/m0/s1
InChIKeyGRIWZGYSSOCGNQ-JFEKIERCSA-N
MW243.08 g/mol
LogP1.11
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 59961019) has the molecular formula C12H14BN3O2 and a molecular weight of 243.08 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 CID59961019
Molecular FormulaC12H14BN3O2
Molecular Weight243.08 g/mol
Exact Mass243.12
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/C12H14BN3O2/c1-7-3-8(2)11-9(4-7)14-5-10(12(17)16-11)15-6-13-18/h3-4,6,10,14H,5H2,1-2H3,(H,16,17)/b15-6+/t10-/m0/s1
InChIKeyGRIWZGYSSOCGNQ-JFEKIERCSA-N
XLogP1.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 59961019) 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 GRIWZGYSSOCGNQ-JFEKIERCSA-N. The full InChI is InChI=1S/C12H14BN3O2/c1-7-3-8(2)11-9(4-7)14-5-10(12(17)16-11)15-6-13-18/h3-4,6,10,14H,5H2,1-2H3,(H,16,17)/b15-6+/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 243.08 g/mol, XLogP of 1.11, 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 59961019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).