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

C27H39FN4O4 — CID 110068650

IUPAC1-[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
SMILESCCCc1cc(C(=O)N2CCCN(CC(C)C)CCCN(C(=O)COC)c3ccc(F)cc3C2)no1
InChIInChI=1S/C27H39FN4O4/c1-5-8-23-16-24(29-36-23)27(34)31-13-6-11-30(17-20(2)3)12-7-14-32(26(33)19-35-4)25-10-9-22(28)15-21(25)18-31/h9-10,15-16,20H,5-8,11-14,17-19H2,1-4H3
InChIKeyMBJTYCVKKAOPMN-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 110068650) has the molecular formula C27H39FN4O4 and a molecular weight of 502.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110068650
Molecular FormulaC27H39FN4O4
Molecular Weight502.63 g/mol
Exact Mass502.30
IUPAC Name1-[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
SMILESCCCc1cc(C(=O)N2CCCN(CC(C)C)CCCN(C(=O)COC)c3ccc(F)cc3C2)no1
InChIInChI=1S/C27H39FN4O4/c1-5-8-23-16-24(29-36-23)27(34)31-13-6-11-30(17-20(2)3)12-7-14-32(26(33)19-35-4)25-10-9-22(28)15-21(25)18-31/h9-10,15-16,20H,5-8,11-14,17-19H2,1-4H3
InChIKeyMBJTYCVKKAOPMN-UHFFFAOYSA-N
XLogP4.14
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110068290
5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid
CID 110068639
1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068419
3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068336
1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068686
1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110075770
1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068428
1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068423
[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
1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991557
morpholin-4-yl-(5-propyl-1,2-oxazol-3-yl)methanone
CID 46246353
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(C(=O)N2CCCN(CC(C)C)CCCN(C(=O)COC)c3ccc(F)cc3C2)no1.
What is the InChIKey of 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?
The InChIKey is MBJTYCVKKAOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O4/c1-5-8-23-16-24(29-36-23)27(34)31-13-6-11-30(17-20(2)3)12-7-14-32(26(33)19-35-4)25-10-9-22(28)15-21(25)18-31/h9-10,15-16,20H,5-8,11-14,17-19H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 502.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110068650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).