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

C17H14ClIN2O2 — CID 70945480

IUPAC7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC1(Cc2ccc(I)cc2)NC(=O)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H14ClIN2O2/c1-17(9-10-2-5-12(19)6-3-10)16(23)20-14-7-4-11(18)8-13(14)15(22)21-17/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyXUSJUIJPUKMLFJ-UHFFFAOYSA-N
MW440.67 g/mol
LogP3.63
Rot. Bonds2

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

7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 70945480) has the molecular formula C17H14ClIN2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID70945480
Molecular FormulaC17H14ClIN2O2
Molecular Weight440.67 g/mol
Exact Mass439.98
IUPAC Name7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC1(Cc2ccc(I)cc2)NC(=O)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H14ClIN2O2/c1-17(9-10-2-5-12(19)6-3-10)16(23)20-14-7-4-11(18)8-13(14)15(22)21-17/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyXUSJUIJPUKMLFJ-UHFFFAOYSA-N
XLogP3.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepin-7-yl)benzenesulfonamide
CID 71602375
3-(1-bromoethenyl)-6-chloro-3-methyl-1H-quinoline-2,4-dione
CID 71551352
3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
CID 86685938
3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
CID 71603096
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 11953135
(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71307997
3-[(2,4-dichlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57120788
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
(3E)-5-chloro-3-(2-oxocyclohexylidene)-1H-indol-2-one
CID 10264656
N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
CID 71603149
5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68994587
(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione
CID 147905218

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 70945480) is 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione is CC1(Cc2ccc(I)cc2)NC(=O)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is XUSJUIJPUKMLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN2O2/c1-17(9-10-2-5-12(19)6-3-10)16(23)20-14-7-4-11(18)8-13(14)15(22)21-17/h2-8H,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 440.67 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 70945480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).