13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C29H33FN4O4 — CID 156611775

IUPAC13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1ccc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(Cc5ccccc5)no4)CC32)cc1F
InChIInChI=1S/C29H33FN4O4/c1-37-25-12-11-20(17-23(25)30)29(36)34-14-8-3-2-7-13-31-27(35)22-16-21(18-24(22)34)28-32-26(33-38-28)15-19-9-5-4-6-10-19/h4-6,9-12,17,21-22,24H,2-3,7-8,13-16,18H2,1H3,(H,31,35)
InChIKeyCZLGPWBFFLZSCP-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.50
Rot. Bonds5

About 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611775) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611775
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1ccc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(Cc5ccccc5)no4)CC32)cc1F
InChIInChI=1S/C29H33FN4O4/c1-37-25-12-11-20(17-23(25)30)29(36)34-14-8-3-2-7-13-31-27(35)22-16-21(18-24(22)34)28-32-26(33-38-28)15-19-9-5-4-6-10-19/h4-6,9-12,17,21-22,24H,2-3,7-8,13-16,18H2,1H3,(H,31,35)
InChIKeyCZLGPWBFFLZSCP-UHFFFAOYSA-N
XLogP4.50
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611754
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611801
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611816
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 121092943
(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200755
13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-(thiophene-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611792
(1S,11R,13R)-2-(3-methoxypropanoyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200683
(1S,11R,13R)-2-(2-phenoxyacetyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200692
(1S,11R,13R)-2-(cyclobutanecarbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200675
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121093064

Frequently Asked Questions

What is the IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611775) is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is COc1ccc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(Cc5ccccc5)no4)CC32)cc1F.
What is the InChIKey of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is CZLGPWBFFLZSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-37-25-12-11-20(17-23(25)30)29(36)34-14-8-3-2-7-13-31-27(35)22-16-21(18-24(22)34)28-32-26(33-38-28)15-19-9-5-4-6-10-19/h4-6,9-12,17,21-22,24H,2-3,7-8,13-16,18H2,1H3,(H,31,35).
What are the key properties of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 520.61 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).