4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide

C34H64F2N8O — CID 123455014

IUPAC4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(CN2CCN(C)CC2)CC1
InChIInChI=1S/C34H64F2N8O/c1-24-30(32(37)41-29(9-8-26(35)20-39-24)34(2)12-6-4-5-7-13-34)33(45)40-28-22-38-21-27(36)31(28)44-14-10-25(11-15-44)23-43-18-16-42(3)17-19-43/h24-32,38-39,41H,4-23,37H2,1-3H3,(H,40,45)
InChIKeyYKYOJLBSMRHZCQ-UHFFFAOYSA-N
MW638.94 g/mol
LogP2.07
Rot. Bonds6

About 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide

4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide (PubChem CID 123455014) has the molecular formula C34H64F2N8O and a molecular weight of 638.94 g/mol. Its IUPAC name is 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide.

Molecular Properties

Compound Name4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide
PubChem CID123455014
Molecular FormulaC34H64F2N8O
Molecular Weight638.94 g/mol
Exact Mass638.52
IUPAC Name4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(CN2CCN(C)CC2)CC1
InChIInChI=1S/C34H64F2N8O/c1-24-30(32(37)41-29(9-8-26(35)20-39-24)34(2)12-6-4-5-7-13-34)33(45)40-28-22-38-21-27(36)31(28)44-14-10-25(11-15-44)23-43-18-16-42(3)17-19-43/h24-32,38-39,41H,4-23,37H2,1-3H3,(H,40,45)
InChIKeyYKYOJLBSMRHZCQ-UHFFFAOYSA-N
XLogP2.07
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.94
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide?
The IUPAC name of 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide (CID 123455014) is 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide.
What is the SMILES notation for 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide?
The canonical SMILES for 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide is CC1NCC(F)CCC(C2(C)CCCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(CN2CCN(C)CC2)CC1.
What is the InChIKey of 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide?
The InChIKey is YKYOJLBSMRHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64F2N8O/c1-24-30(32(37)41-29(9-8-26(35)20-39-24)34(2)12-6-4-5-7-13-34)33(45)40-28-22-38-21-27(36)31(28)44-14-10-25(11-15-44)23-43-18-16-42(3)17-19-43/h24-32,38-39,41H,4-23,37H2,1-3H3,(H,40,45).
What are the key properties of 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide?
4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide has a molecular weight of 638.94 g/mol, XLogP of 2.07, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcycloheptyl)-1,5-diazecane-3-carboxamide is sourced from PubChem (CID 123455014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).