5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one

C28H22N6O — CID 121330716

IUPAC5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one
SMILESO=C1CN=C(c2ccc(-n3nnnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C28H22N6O/c35-26-18-29-27(24-16-13-20-8-4-5-9-23(20)28(24)30-26)21-11-14-22(15-12-21)34-25(31-32-33-34)17-10-19-6-2-1-3-7-19/h1-9,11-16H,10,17-18H2,(H,30,35)
InChIKeyTWLYCPBYCXBDSY-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.39
Rot. Bonds5

About 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one

5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one (PubChem CID 121330716) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one.

Molecular Properties

Compound Name5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one
PubChem CID121330716
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one
SMILESO=C1CN=C(c2ccc(-n3nnnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C28H22N6O/c35-26-18-29-27(24-16-13-20-8-4-5-9-23(20)28(24)30-26)21-11-14-22(15-12-21)34-25(31-32-33-34)17-10-19-6-2-1-3-7-19/h1-9,11-16H,10,17-18H2,(H,30,35)
InChIKeyTWLYCPBYCXBDSY-UHFFFAOYSA-N
XLogP4.39
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one with MolForge

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Related Compounds

N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595245
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [4-(N,N-dimethyl-carbamimidoyl)-2-fluoro-phenyl]-amide
CID 20595326
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366447
1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
CID 21366448
(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-3-benzo[g]quinoxalinone
CID 136153828
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 136153818
5-[4-(5-Phenethyl-1H-tetrazol-1-yl)phenyl]-1H-naphtho[1,2-b][1,4]diazepine-2,4(3H,5H)-dione
CID 90467462
US9873683, Example 47
CID 121330593
US9873683, Example 41
CID 121330625
1-(naphthalen-1-ylmethyl)-3-((1-phenyl-1H-tetrazol-5-yl)methyl)urea
CID 18566004
1,5-Di(naphthalen-2-yl)-1h-tetrazole
CID 232870
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595244

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
The IUPAC name of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one (CID 121330716) is 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one.
What is the SMILES notation for 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
The canonical SMILES for 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one is O=C1CN=C(c2ccc(-n3nnnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
The InChIKey is TWLYCPBYCXBDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c35-26-18-29-27(24-16-13-20-8-4-5-9-23(20)28(24)30-26)21-11-14-22(15-12-21)34-25(31-32-33-34)17-10-19-6-2-1-3-7-19/h1-9,11-16H,10,17-18H2,(H,30,35).
What are the key properties of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one has a molecular weight of 458.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one is sourced from PubChem (CID 121330716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).