9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one

C27H34FN7O2 — CID 163319419

IUPAC9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESO=C1CC(c2ccccc2)NCCCCN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CCCN1
InChIInChI=1S/C27H34FN7O2/c28-23-13-11-22(12-14-23)27-31-33-35(32-27)19-6-10-26(37)34-17-5-4-15-29-24(21-8-2-1-3-9-21)20-25(36)30-16-7-18-34/h1-3,8-9,11-14,24,29H,4-7,10,15-20H2,(H,30,36)
InChIKeySSOWUKBVGIYDNE-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.11
Rot. Bonds6

About 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one

9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one (PubChem CID 163319419) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
PubChem CID163319419
Molecular FormulaC27H34FN7O2
Molecular Weight507.61 g/mol
Exact Mass507.28
IUPAC Name9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESO=C1CC(c2ccccc2)NCCCCN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CCCN1
InChIInChI=1S/C27H34FN7O2/c28-23-13-11-22(12-14-23)27-31-33-35(32-27)19-6-10-26(37)34-17-5-4-15-29-24(21-8-2-1-3-9-21)20-25(36)30-16-7-18-34/h1-3,8-9,11-14,24,29H,4-7,10,15-20H2,(H,30,36)
InChIKeySSOWUKBVGIYDNE-UHFFFAOYSA-N
XLogP3.11
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[cyclohexyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53347956
2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53347971
2-[cyclohexyl-[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53347992
2-[cyclohexyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide
CID 53347998
2-(Cyclopentyl-{2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-amino)-N-(3-methyl-butyl)-propionamide
CID 650552
2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]-N-(2-phenylethyl)acetamide
CID 686474
N-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 3178574
N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,4-difluorobenzamide
CID 44330866
2-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-(2-phenylethyl)acetamide
CID 7713335
N-benzyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 3179697
N-(1-phenylethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4186170
3-[5-(3-Fluorophenyl)tetrazol-2-yl]azepan-2-one
CID 45802918

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one (CID 163319419) is 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one is O=C1CC(c2ccccc2)NCCCCN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CCCN1.
What is the InChIKey of 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The InChIKey is SSOWUKBVGIYDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2/c28-23-13-11-22(12-14-23)27-31-33-35(32-27)19-6-10-26(37)34-17-5-4-15-29-24(21-8-2-1-3-9-21)20-25(36)30-16-7-18-34/h1-3,8-9,11-14,24,29H,4-7,10,15-20H2,(H,30,36).
What are the key properties of 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one?
9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one has a molecular weight of 507.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 163319419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).