(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C16H12ClIN2O2 — CID 70944996

IUPAC(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](Cc2ccc(I)cc2)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C16H12ClIN2O2/c17-12-3-1-2-11-14(12)20-16(22)13(19-15(11)21)8-9-4-6-10(18)7-5-9/h1-7,13H,8H2,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyNUSTXSFSRVGTAD-CYBMUJFWSA-N
MW426.64 g/mol
LogP3.24
Rot. Bonds2

About (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 70944996) has the molecular formula C16H12ClIN2O2 and a molecular weight of 426.64 g/mol. Its IUPAC name is (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID70944996
Molecular FormulaC16H12ClIN2O2
Molecular Weight426.64 g/mol
Exact Mass425.96
IUPAC Name(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](Cc2ccc(I)cc2)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C16H12ClIN2O2/c17-12-3-1-2-11-14(12)20-16(22)13(19-15(11)21)8-9-4-6-10(18)7-5-9/h1-7,13H,8H2,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyNUSTXSFSRVGTAD-CYBMUJFWSA-N
XLogP3.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 70944996) is (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@H](Cc2ccc(I)cc2)C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is NUSTXSFSRVGTAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12ClIN2O2/c17-12-3-1-2-11-14(12)20-16(22)13(19-15(11)21)8-9-4-6-10(18)7-5-9/h1-7,13H,8H2,(H,19,21)(H,20,22)/t13-/m1/s1.
What are the key properties of (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 426.64 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 70944996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).