7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C15H17ClN2O3 — CID 114826823

IUPAC7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1CC(C(Cl)c2ccc3c(c2)NC(=O)CC(=O)N3)CO1
InChIInChI=1S/C15H17ClN2O3/c1-8-4-10(7-21-8)15(16)9-2-3-11-12(5-9)18-14(20)6-13(19)17-11/h2-3,5,8,10,15H,4,6-7H2,1H3,(H,17,19)(H,18,20)
InChIKeyZDEBBVNCLADOFH-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.67
Rot. Bonds2

About 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 114826823) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID114826823
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1CC(C(Cl)c2ccc3c(c2)NC(=O)CC(=O)N3)CO1
InChIInChI=1S/C15H17ClN2O3/c1-8-4-10(7-21-8)15(16)9-2-3-11-12(5-9)18-14(20)6-13(19)17-11/h2-3,5,8,10,15H,4,6-7H2,1H3,(H,17,19)(H,18,20)
InChIKeyZDEBBVNCLADOFH-UHFFFAOYSA-N
XLogP2.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-[chloro(cyclopentyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61085972
7-(1-chloro-2-cyclopropylpropyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 83147844
4-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-2-methyloxolane
CID 114826842
4-[chloro-(4-phenylphenyl)methyl]-2-methyloxolane
CID 114826811
molecular hydrogen;7-propan-2-yl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 176993371
6-[ethylamino-(5-methyloxolan-3-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 114825073
4-[(4-benzylphenyl)-chloromethyl]-2-methyloxolane
CID 114826999
5-[chloro-(2-methyloxolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 79762985
7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61273189
5-[chloro-(2,4,5-trimethyloxolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 65157955
7-[furan-2-yl(methylamino)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43483117
5-[chloro-(2,2-dimethylcyclopropyl)methyl]-1,3-dihydroindol-2-one
CID 107002627

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 114826823) is 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CC1CC(C(Cl)c2ccc3c(c2)NC(=O)CC(=O)N3)CO1.
What is the InChIKey of 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is ZDEBBVNCLADOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-8-4-10(7-21-8)15(16)9-2-3-11-12(5-9)18-14(20)6-13(19)17-11/h2-3,5,8,10,15H,4,6-7H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 308.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(5-methyloxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 114826823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).