1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane

C24H28F2N6 — CID 68943443

IUPAC1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane
SMILESFc1ccc(C(c2nnnn2Cc2cccc(F)c2)N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C24H28F2N6/c25-20-10-8-19(9-11-20)23(31-13-3-12-30(14-15-31)22-6-2-7-22)24-27-28-29-32(24)17-18-4-1-5-21(26)16-18/h1,4-5,8-11,16,22-23H,2-3,6-7,12-15,17H2
InChIKeyHHCIVACVDCYSTH-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.65
Rot. Bonds6

About 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane

1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane (PubChem CID 68943443) has the molecular formula C24H28F2N6 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane
PubChem CID68943443
Molecular FormulaC24H28F2N6
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane
SMILESFc1ccc(C(c2nnnn2Cc2cccc(F)c2)N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C24H28F2N6/c25-20-10-8-19(9-11-20)23(31-13-3-12-30(14-15-31)22-6-2-7-22)24-27-28-29-32(24)17-18-4-1-5-21(26)16-18/h1,4-5,8-11,16,22-23H,2-3,6-7,12-15,17H2
InChIKeyHHCIVACVDCYSTH-UHFFFAOYSA-N
XLogP3.65
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-cyclohexylpiperazine
CID 3209694
1-cyclohexyl-4-[(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine chloride
CID 53314085
1-cyclohexyl-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209976
1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-cyclopentylpiperazine
CID 3209706
5-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
CID 68947289
1-cyclohexyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 1446680
1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
3-[3-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 68949031
1-cyclopentyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 175654254
1-[(S)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1446271
1-cyclopentyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-fluorophenyl)methyl]piperazine
CID 3210602
4-[(R)-(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]morpholine
CID 1435614

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane (CID 68943443) is 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane is Fc1ccc(C(c2nnnn2Cc2cccc(F)c2)N2CCCN(C3CCC3)CC2)cc1.
What is the InChIKey of 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane?
The InChIKey is HHCIVACVDCYSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6/c25-20-10-8-19(9-11-20)23(31-13-3-12-30(14-15-31)22-6-2-7-22)24-27-28-29-32(24)17-18-4-1-5-21(26)16-18/h1,4-5,8-11,16,22-23H,2-3,6-7,12-15,17H2.
What are the key properties of 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane?
1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane has a molecular weight of 438.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[(4-fluorophenyl)-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 68943443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).