1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone

C30H22BrFN6O — CID 23543248

IUPAC1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone
SMILES[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4Br)cn3Cc3c(F)cccc32)cc1
InChIInChI=1S/C30H22BrFN6O/c1-33-21-11-9-20(10-12-21)15-37-19-34-14-22(37)13-30(39)38-18-29-35-27(23-5-2-3-6-25(23)31)17-36(29)16-24-26(32)7-4-8-28(24)38/h2-12,14,17,19H,13,15-16,18H2
InChIKeyRTNORQFABZONIU-UHFFFAOYSA-N
MW581.45 g/mol
LogP6.38
Rot. Bonds5

About 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone

1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone (PubChem CID 23543248) has the molecular formula C30H22BrFN6O and a molecular weight of 581.45 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone
PubChem CID23543248
Molecular FormulaC30H22BrFN6O
Molecular Weight581.45 g/mol
Exact Mass580.10
IUPAC Name1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone
SMILES[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4Br)cn3Cc3c(F)cccc32)cc1
InChIInChI=1S/C30H22BrFN6O/c1-33-21-11-9-20(10-12-21)15-37-19-34-14-22(37)13-30(39)38-18-29-35-27(23-5-2-3-6-25(23)31)17-36(29)16-24-26(32)7-4-8-28(24)38/h2-12,14,17,19H,13,15-16,18H2
InChIKeyRTNORQFABZONIU-UHFFFAOYSA-N
XLogP6.38
TPSA60.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone?
The IUPAC name of 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone (CID 23543248) is 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone is [C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4Br)cn3Cc3c(F)cccc32)cc1.
What is the InChIKey of 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone?
The InChIKey is RTNORQFABZONIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrFN6O/c1-33-21-11-9-20(10-12-21)15-37-19-34-14-22(37)13-30(39)38-18-29-35-27(23-5-2-3-6-25(23)31)17-36(29)16-24-26(32)7-4-8-28(24)38/h2-12,14,17,19H,13,15-16,18H2.
What are the key properties of 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone?
1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone has a molecular weight of 581.45 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 23543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).