3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione

C21H22N4O3 — CID 96534375

IUPAC3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
SMILESC[C@H]1CN(C)c2ccccc2CN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-14-11-23(2)18-10-6-3-7-15(18)12-24(14)19(26)13-25-20(27)16-8-4-5-9-17(16)22-21(25)28/h3-10,14H,11-13H2,1-2H3,(H,22,28)/t14-/m0/s1
InChIKeyLNZXERNULLQROD-AWEZNQCLSA-N
MW378.43 g/mol
LogP1.56
Rot. Bonds2

About 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione

3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione (PubChem CID 96534375) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
PubChem CID96534375
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
SMILESC[C@H]1CN(C)c2ccccc2CN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-14-11-23(2)18-10-6-3-7-15(18)12-24(14)19(26)13-25-20(27)16-8-4-5-9-17(16)22-21(25)28/h3-10,14H,11-13H2,1-2H3,(H,22,28)/t14-/m0/s1
InChIKeyLNZXERNULLQROD-AWEZNQCLSA-N
XLogP1.56
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione (CID 96534375) is 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione is C[C@H]1CN(C)c2ccccc2CN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
The InChIKey is LNZXERNULLQROD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-11-23(2)18-10-6-3-7-15(18)12-24(14)19(26)13-25-20(27)16-8-4-5-9-17(16)22-21(25)28/h3-10,14H,11-13H2,1-2H3,(H,22,28)/t14-/m0/s1.
What are the key properties of 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione?
3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione has a molecular weight of 378.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 96534375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).