4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C26H31N3O4 — CID 155910756

IUPAC4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2cccc3c2COC3)CCCN1
InChIInChI=1S/C26H31N3O4/c30-24-11-10-20(19-6-2-1-3-7-19)12-14-28-25(31)16-29(15-5-13-27-24)26(32)22-9-4-8-21-17-33-18-23(21)22/h1-4,6-9,20H,5,10-18H2,(H,27,30)(H,28,31)
InChIKeyILIYNCRVOVGZDA-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.75
Rot. Bonds2

About 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155910756) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155910756
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2cccc3c2COC3)CCCN1
InChIInChI=1S/C26H31N3O4/c30-24-11-10-20(19-6-2-1-3-7-19)12-14-28-25(31)16-29(15-5-13-27-24)26(32)22-9-4-8-21-17-33-18-23(21)22/h1-4,6-9,20H,5,10-18H2,(H,27,30)(H,28,31)
InChIKeyILIYNCRVOVGZDA-UHFFFAOYSA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione with MolForge

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Related Compounds

12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918585
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 155917137
4-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917802
4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914118
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917806
4-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-1,4-diazepan-2-one
CID 65365974
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761
4-(1H-indole-4-carbonyl)-1,4-diazepan-2-one
CID 65360904
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157016398

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155910756) is 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is O=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2cccc3c2COC3)CCCN1.
What is the InChIKey of 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is ILIYNCRVOVGZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-24-11-10-20(19-6-2-1-3-7-19)12-14-28-25(31)16-29(15-5-13-27-24)26(32)22-9-4-8-21-17-33-18-23(21)22/h1-4,6-9,20H,5,10-18H2,(H,27,30)(H,28,31).
What are the key properties of 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 449.55 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155910756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).