1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C25H34F2N4O3 — CID 110073701

IUPAC1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)c2c(C(C)C)noc2C)Cc2cc(F)c(F)cc21
InChIInChI=1S/C25H34F2N4O3/c1-6-22(32)31-12-8-10-29(5)9-7-11-30(15-18-13-19(26)20(27)14-21(18)31)25(33)23-17(4)34-28-24(23)16(2)3/h13-14,16H,6-12,15H2,1-5H3
InChIKeyYPOCMSDPOCNMDL-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.50
Rot. Bonds3

About 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 110073701) has the molecular formula C25H34F2N4O3 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
PubChem CID110073701
Molecular FormulaC25H34F2N4O3
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)c2c(C(C)C)noc2C)Cc2cc(F)c(F)cc21
InChIInChI=1S/C25H34F2N4O3/c1-6-22(32)31-12-8-10-29(5)9-7-11-30(15-18-13-19(26)20(27)14-21(18)31)25(33)23-17(4)34-28-24(23)16(2)3/h13-14,16H,6-12,15H2,1-5H3
InChIKeyYPOCMSDPOCNMDL-UHFFFAOYSA-N
XLogP4.50
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The IUPAC name of 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 110073701) is 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.
What is the SMILES notation for 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The canonical SMILES for 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CCC(=O)N1CCCN(C)CCCN(C(=O)c2c(C(C)C)noc2C)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The InChIKey is YPOCMSDPOCNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O3/c1-6-22(32)31-12-8-10-29(5)9-7-11-30(15-18-13-19(26)20(27)14-21(18)31)25(33)23-17(4)34-28-24(23)16(2)3/h13-14,16H,6-12,15H2,1-5H3.
What are the key properties of 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 476.57 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 110073701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).