4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one

C19H25FN6O2 — CID 157019997

IUPAC4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C19H25FN6O2/c1-24-9-14-10-25(11-17(24)13-28-12-14)18(27)3-2-8-26-22-19(21-23-26)15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3/t14-,17+/m1/s1
InChIKeyBRQOASZNLFTKRL-PBHICJAKSA-N
MW388.45 g/mol
LogP1.05
Rot. Bonds5

About 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one

4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one (PubChem CID 157019997) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
PubChem CID157019997
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C19H25FN6O2/c1-24-9-14-10-25(11-17(24)13-28-12-14)18(27)3-2-8-26-22-19(21-23-26)15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3/t14-,17+/m1/s1
InChIKeyBRQOASZNLFTKRL-PBHICJAKSA-N
XLogP1.05
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one with MolForge

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Related Compounds

(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 157019764
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
CID 133125539
4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
4-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(4-methoxycyclohexyl)butanamide
CID 163318125
9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163319419
2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 155915350
4-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[1-(2-methylpyrazol-3-yl)propyl]butanamide
CID 135095450
1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
CID 3859599
1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119167482

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one?
The IUPAC name of 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one (CID 157019997) is 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one.
What is the SMILES notation for 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one?
The canonical SMILES for 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one is CN1C[C@H]2COC[C@@H]1CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2.
What is the InChIKey of 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one?
The InChIKey is BRQOASZNLFTKRL-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25FN6O2/c1-24-9-14-10-25(11-17(24)13-28-12-14)18(27)3-2-8-26-22-19(21-23-26)15-4-6-16(20)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one?
4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one has a molecular weight of 388.45 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one is sourced from PubChem (CID 157019997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).