benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H18FN5O2 — CID 70960491

IUPACbenzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(-n3nnnc3CF)cc2C1
InChIInChI=1S/C19H18FN5O2/c20-11-18-21-22-23-25(18)17-7-6-15-8-9-24(12-16(15)10-17)19(26)27-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyZHFQDNVOOFGJJA-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.83
Rot. Bonds4

About benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70960491) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70960491
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Namebenzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(-n3nnnc3CF)cc2C1
InChIInChI=1S/C19H18FN5O2/c20-11-18-21-22-23-25(18)17-7-6-15-8-9-24(12-16(15)10-17)19(26)27-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyZHFQDNVOOFGJJA-UHFFFAOYSA-N
XLogP2.83
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
CID 53383698
Tert-butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 18942152
[2S,3S]-1-tert-butoxycarbonyl-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 57127052
benzyl 7-[5-(trifluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57880413
tert-Butyl 4-((3-(5-methyl-1H-tetrazol-1-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993687
tert-Butyl 4-phenyl-4-((3-(trifluoromethyl)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyloxy)methyl)piperidine-1-carboxylate
CID 58993691
benzyl N-[[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]carbamate
CID 59049946
Butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 67634406
4-[[3-(5-Methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 68705091
4-Phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid
CID 87544285
benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine
CID 159124461
Benzyl 4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
CID 30937425

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70960491) is benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccc(-n3nnnc3CF)cc2C1.
What is the InChIKey of benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZHFQDNVOOFGJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c20-11-18-21-22-23-25(18)17-7-6-15-8-9-24(12-16(15)10-17)19(26)27-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2.
What are the key properties of benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70960491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).