(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H15F2IN2O2 — CID 2160113

IUPAC(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2I)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H15F2IN2O2/c23-14-7-5-13(6-8-14)21-17-11-15(24)9-10-19(17)26-20(28)12-27(21)22(29)16-3-1-2-4-18(16)25/h1-11,21H,12H2,(H,26,28)/t21-/m0/s1
InChIKeyCLYGQDPDKQOCRB-NRFANRHFSA-N
MW504.27 g/mol
LogP4.75
Rot. Bonds2

About (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160113) has the molecular formula C22H15F2IN2O2 and a molecular weight of 504.27 g/mol. Its IUPAC name is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160113
Molecular FormulaC22H15F2IN2O2
Molecular Weight504.27 g/mol
Exact Mass504.01
IUPAC Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2I)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H15F2IN2O2/c23-14-7-5-13(6-8-14)21-17-11-15(24)9-10-19(17)26-20(28)12-27(21)22(29)16-3-1-2-4-18(16)25/h1-11,21H,12H2,(H,26,28)/t21-/m0/s1
InChIKeyCLYGQDPDKQOCRB-NRFANRHFSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3358730
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160113) is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccccc2I)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CLYGQDPDKQOCRB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H15F2IN2O2/c23-14-7-5-13(6-8-14)21-17-11-15(24)9-10-19(17)26-20(28)12-27(21)22(29)16-3-1-2-4-18(16)25/h1-11,21H,12H2,(H,26,28)/t21-/m0/s1.
What are the key properties of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 504.27 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).