1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione

C25H21BrN8O3 — CID 67892971

IUPAC1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
SMILESCCc1nc2c(n1Cc1c3ccocc-3c(Br)c1-c1ccccc1-n1cnnn1)C(=O)NCC(=O)N2C
InChIInChI=1S/C25H21BrN8O3/c1-3-19-29-24-23(25(36)27-10-20(35)32(24)2)33(19)11-16-14-8-9-37-12-17(14)22(26)21(16)15-6-4-5-7-18(15)34-13-28-30-31-34/h4-9,12-13H,3,10-11H2,1-2H3,(H,27,36)
InChIKeyAUNUGAYXNSFTEG-UHFFFAOYSA-N
MW561.40 g/mol
LogP3.30
Rot. Bonds5

About 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione

1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione (PubChem CID 67892971) has the molecular formula C25H21BrN8O3 and a molecular weight of 561.40 g/mol. Its IUPAC name is 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione.

Molecular Properties

Compound Name1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
PubChem CID67892971
Molecular FormulaC25H21BrN8O3
Molecular Weight561.40 g/mol
Exact Mass560.09
IUPAC Name1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
SMILESCCc1nc2c(n1Cc1c3ccocc-3c(Br)c1-c1ccccc1-n1cnnn1)C(=O)NCC(=O)N2C
InChIInChI=1S/C25H21BrN8O3/c1-3-19-29-24-23(25(36)27-10-20(35)32(24)2)33(19)11-16-14-8-9-37-12-17(14)22(26)21(16)15-6-4-5-7-18(15)34-13-28-30-31-34/h4-9,12-13H,3,10-11H2,1-2H3,(H,27,36)
InChIKeyAUNUGAYXNSFTEG-UHFFFAOYSA-N
XLogP3.30
TPSA123.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?
The IUPAC name of 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione (CID 67892971) is 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione.
What is the SMILES notation for 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?
The canonical SMILES for 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione is CCc1nc2c(n1Cc1c3ccocc-3c(Br)c1-c1ccccc1-n1cnnn1)C(=O)NCC(=O)N2C.
What is the InChIKey of 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?
The InChIKey is AUNUGAYXNSFTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN8O3/c1-3-19-29-24-23(25(36)27-10-20(35)32(24)2)33(19)11-16-14-8-9-37-12-17(14)22(26)21(16)15-6-4-5-7-18(15)34-13-28-30-31-34/h4-9,12-13H,3,10-11H2,1-2H3,(H,27,36).
What are the key properties of 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?
1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione has a molecular weight of 561.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-bromo-6-[2-(tetrazol-1-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 67892971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).