3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C24H24N4O2 — CID 167261803

IUPAC3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC#CCCC1(CCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)NN1
InChIInChI=1S/C24H24N4O2/c1-2-3-14-24(27-28-24)15-13-18(29)16-21-23(30)26-20-12-8-7-11-19(20)22(25-21)17-9-5-4-6-10-17/h1,4-12,21,27-28H,3,13-16H2,(H,26,30)
InChIKeyMVBWBZIINGEJFZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.80
Rot. Bonds8

About 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 167261803) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID167261803
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC#CCCC1(CCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)NN1
InChIInChI=1S/C24H24N4O2/c1-2-3-14-24(27-28-24)15-13-18(29)16-21-23(30)26-20-12-8-7-11-19(20)22(25-21)17-9-5-4-6-10-17/h1,4-12,21,27-28H,3,13-16H2,(H,26,30)
InChIKeyMVBWBZIINGEJFZ-UHFFFAOYSA-N
XLogP2.80
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 160504767
(3S)-5-phenyl-3-(phenylmethoxymethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 53325290
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 950560
3-(diethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11659534
3-(3-but-3-ynyldiaziridin-3-yl)propanoic acid
CID 137453362
(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) cyanate
CID 134461148
N-[[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-1H-indole-2-carboxamide
CID 57058023
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propane-1-sulfonamide
CID 157136703
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 7223110

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 167261803) is 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is C#CCCC1(CCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)NN1.
What is the InChIKey of 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MVBWBZIINGEJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-3-14-24(27-28-24)15-13-18(29)16-21-23(30)26-20-12-8-7-11-19(20)22(25-21)17-9-5-4-6-10-17/h1,4-12,21,27-28H,3,13-16H2,(H,26,30).
What are the key properties of 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 400.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-but-3-ynyldiaziridin-3-yl)-2-oxobutyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 167261803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).