(3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one

C14H18N4O — CID 3071103

IUPAC(3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one
SMILESCN(C)/C=C1\C(=O)Nc2ccccc2N=C1N(C)C
InChIInChI=1S/C14H18N4O/c1-17(2)9-10-13(18(3)4)15-11-7-5-6-8-12(11)16-14(10)19/h5-9H,1-4H3,(H,16,19)/b10-9-
InChIKeyVSXKZWMVPXBGBV-KTKRTIGZSA-N
MW258.32 g/mol
LogP1.68
Rot. Bonds1

About (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one

(3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one (PubChem CID 3071103) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one
PubChem CID3071103
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one
SMILESCN(C)/C=C1\C(=O)Nc2ccccc2N=C1N(C)C
InChIInChI=1S/C14H18N4O/c1-17(2)9-10-13(18(3)4)15-11-7-5-6-8-12(11)16-14(10)19/h5-9H,1-4H3,(H,16,19)/b10-9-
InChIKeyVSXKZWMVPXBGBV-KTKRTIGZSA-N
XLogP1.68
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one (CID 3071103) is (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one is CN(C)/C=C1\C(=O)Nc2ccccc2N=C1N(C)C.
What is the InChIKey of (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one?
The InChIKey is VSXKZWMVPXBGBV-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17(2)9-10-13(18(3)4)15-11-7-5-6-8-12(11)16-14(10)19/h5-9H,1-4H3,(H,16,19)/b10-9-.
What are the key properties of (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one?
(3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one has a molecular weight of 258.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(dimethylamino)-3-(dimethylaminomethylidene)-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 3071103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).