1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone

C23H18FIN2O — CID 1279581

IUPAC1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N=C(c2ccc(I)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H18FIN2O/c1-15(28)27-22-5-3-2-4-20(22)26-21(16-8-12-19(25)13-9-16)14-23(27)17-6-10-18(24)11-7-17/h2-13,23H,14H2,1H3/t23-/m0/s1
InChIKeyPOHAVFFZMLABAZ-QHCPKHFHSA-N
MW484.31 g/mol
LogP6.05
Rot. Bonds2

About 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone

1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 1279581) has the molecular formula C23H18FIN2O and a molecular weight of 484.31 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
PubChem CID1279581
Molecular FormulaC23H18FIN2O
Molecular Weight484.31 g/mol
Exact Mass484.04
IUPAC Name1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N=C(c2ccc(I)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H18FIN2O/c1-15(28)27-22-5-3-2-4-20(22)26-21(16-8-12-19(25)13-9-16)14-23(27)17-6-10-18(24)11-7-17/h2-13,23H,14H2,1H3/t23-/m0/s1
InChIKeyPOHAVFFZMLABAZ-QHCPKHFHSA-N
XLogP6.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 40637453
1-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 2967936
2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid
CID 2728690
[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate
CID 101489179
[(2R)-2,4-diphenyl-2,3-dihydro-1,5-benzodiazepin-1-yl]-phenylmethanone
CID 7103038
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
1-[5-(4-fluorophenyl)-3-quinolin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42962525
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone (CID 1279581) is 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1c2ccccc2N=C(c2ccc(I)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is POHAVFFZMLABAZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18FIN2O/c1-15(28)27-22-5-3-2-4-20(22)26-21(16-8-12-19(25)13-9-16)14-23(27)17-6-10-18(24)11-7-17/h2-13,23H,14H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone?
1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 484.31 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 1279581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).