3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one

C22H30FN7O2 — CID 78881731

IUPAC3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H30FN7O2/c1-17-24-25-26-30(17)20(15-18-5-7-19(23)8-6-18)22(32)29-12-4-9-27(13-14-29)16-21(31)28-10-2-3-11-28/h5-8,20H,2-4,9-16H2,1H3
InChIKeyGJMIMONUKNFBRF-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.06
Rot. Bonds6

About 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 78881731) has the molecular formula C22H30FN7O2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID78881731
Molecular FormulaC22H30FN7O2
Molecular Weight443.53 g/mol
Exact Mass443.24
IUPAC Name3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H30FN7O2/c1-17-24-25-26-30(17)20(15-18-5-7-19(23)8-6-18)22(32)29-12-4-9-27(13-14-29)16-21(31)28-10-2-3-11-28/h5-8,20H,2-4,9-16H2,1H3
InChIKeyGJMIMONUKNFBRF-UHFFFAOYSA-N
XLogP1.06
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 112828850
1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 166314966
2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 47041597
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 120804034
1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119417552
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119619312
1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 119519892
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 111561044
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one (CID 78881731) is 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is GJMIMONUKNFBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O2/c1-17-24-25-26-30(17)20(15-18-5-7-19(23)8-6-18)22(32)29-12-4-9-27(13-14-29)16-21(31)28-10-2-3-11-28/h5-8,20H,2-4,9-16H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 443.53 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 78881731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).