[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone

C34H37FN4O3 — CID 110073772

IUPAC[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone
SMILESCCc1cc(C(=O)N2CCCN(Cc3ccccc3)CCCN(C(=O)c3ccc(F)cc3)c3c(C)cccc3C2)no1
InChIInChI=1S/C34H37FN4O3/c1-3-30-22-31(36-42-30)34(41)38-20-8-18-37(23-26-11-5-4-6-12-26)19-9-21-39(32-25(2)10-7-13-28(32)24-38)33(40)27-14-16-29(35)17-15-27/h4-7,10-17,22H,3,8-9,18-21,23-24H2,1-2H3
InChIKeyWTAGDUPWXUTBRX-UHFFFAOYSA-N
MW568.69 g/mol
LogP6.27
Rot. Bonds5

About [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone

[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone (PubChem CID 110073772) has the molecular formula C34H37FN4O3 and a molecular weight of 568.69 g/mol. Its IUPAC name is [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone
PubChem CID110073772
Molecular FormulaC34H37FN4O3
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone
SMILESCCc1cc(C(=O)N2CCCN(Cc3ccccc3)CCCN(C(=O)c3ccc(F)cc3)c3c(C)cccc3C2)no1
InChIInChI=1S/C34H37FN4O3/c1-3-30-22-31(36-42-30)34(41)38-20-8-18-37(23-26-11-5-4-6-12-26)19-9-21-39(32-25(2)10-7-13-28(32)24-38)33(40)27-14-16-29(35)17-15-27/h4-7,10-17,22H,3,8-9,18-21,23-24H2,1-2H3
InChIKeyWTAGDUPWXUTBRX-UHFFFAOYSA-N
XLogP6.27
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
CID 110075787
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067467
(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95550158
1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074550
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[14-fluoro-6-(2-methylpropyl)-10-(5-propyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methoxyethanone
CID 110068650
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 33028744
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133070551
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827

Frequently Asked Questions

What is the IUPAC name of [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone (CID 110073772) is [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone is CCc1cc(C(=O)N2CCCN(Cc3ccccc3)CCCN(C(=O)c3ccc(F)cc3)c3c(C)cccc3C2)no1.
What is the InChIKey of [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is WTAGDUPWXUTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O3/c1-3-30-22-31(36-42-30)34(41)38-20-8-18-37(23-26-11-5-4-6-12-26)19-9-21-39(32-25(2)10-7-13-28(32)24-38)33(40)27-14-16-29(35)17-15-27/h4-7,10-17,22H,3,8-9,18-21,23-24H2,1-2H3.
What are the key properties of [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone?
[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 568.69 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 110073772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).