16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide

C30H53FN6O2 — CID 123486970

IUPAC16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide
SMILESCC1CCCCCC/C2=N\CC(F)CCC1NC(N)C2C(=O)NC1CNCCC1C1CCN(C2COC2)CC1
InChIInChI=1S/C30H53FN6O2/c1-20-6-4-2-3-5-7-26-28(29(32)35-25(20)9-8-22(31)16-34-26)30(38)36-27-17-33-13-10-24(27)21-11-14-37(15-12-21)23-18-39-19-23/h20-25,27-29,33,35H,2-19,32H2,1H3,(H,36,38)/b34-26-
InChIKeyVMFLJKZYCFSDMY-CLIDGEQKSA-N
MW548.79 g/mol
LogP2.61
Rot. Bonds4

About 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide

16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide (PubChem CID 123486970) has the molecular formula C30H53FN6O2 and a molecular weight of 548.79 g/mol. Its IUPAC name is 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide.

Molecular Properties

Compound Name16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide
PubChem CID123486970
Molecular FormulaC30H53FN6O2
Molecular Weight548.79 g/mol
Exact Mass548.42
IUPAC Name16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide
SMILESCC1CCCCCC/C2=N\CC(F)CCC1NC(N)C2C(=O)NC1CNCCC1C1CCN(C2COC2)CC1
InChIInChI=1S/C30H53FN6O2/c1-20-6-4-2-3-5-7-26-28(29(32)35-25(20)9-8-22(31)16-34-26)30(38)36-27-17-33-13-10-24(27)21-11-14-37(15-12-21)23-18-39-19-23/h20-25,27-29,33,35H,2-19,32H2,1H3,(H,36,38)/b34-26-
InChIKeyVMFLJKZYCFSDMY-CLIDGEQKSA-N
XLogP2.61
TPSA104.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.79
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide?
The IUPAC name of 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide (CID 123486970) is 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide.
What is the SMILES notation for 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide?
The canonical SMILES for 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide is CC1CCCCCC/C2=N\CC(F)CCC1NC(N)C2C(=O)NC1CNCCC1C1CCN(C2COC2)CC1.
What is the InChIKey of 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide?
The InChIKey is VMFLJKZYCFSDMY-CLIDGEQKSA-N. The full InChI is InChI=1S/C30H53FN6O2/c1-20-6-4-2-3-5-7-26-28(29(32)35-25(20)9-8-22(31)16-34-26)30(38)36-27-17-33-13-10-24(27)21-11-14-37(15-12-21)23-18-39-19-23/h20-25,27-29,33,35H,2-19,32H2,1H3,(H,36,38)/b34-26-.
What are the key properties of 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide?
16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide has a molecular weight of 548.79 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide is sourced from PubChem (CID 123486970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).