15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide

C31H56F2N8O2 — CID 134321510

IUPAC15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide
SMILESCCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C3C(N)NC4CCCCCCCC3NCC(F)C4)CC2)C1
InChIInChI=1S/C31H56F2N8O2/c1-2-39-11-10-21(20-39)31(43)41-14-12-40(13-15-41)28-24(33)18-35-19-26(28)38-30(42)27-25-9-7-5-3-4-6-8-23(37-29(27)34)16-22(32)17-36-25/h21-29,35-37H,2-20,34H2,1H3,(H,38,42)
InChIKeyKHHRJEOESFAPKN-UHFFFAOYSA-N
MW610.84 g/mol
LogP0.57
Rot. Bonds5

About 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide

15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide (PubChem CID 134321510) has the molecular formula C31H56F2N8O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide.

Molecular Properties

Compound Name15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide
PubChem CID134321510
Molecular FormulaC31H56F2N8O2
Molecular Weight610.84 g/mol
Exact Mass610.45
IUPAC Name15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide
SMILESCCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C3C(N)NC4CCCCCCCC3NCC(F)C4)CC2)C1
InChIInChI=1S/C31H56F2N8O2/c1-2-39-11-10-21(20-39)31(43)41-14-12-40(13-15-41)28-24(33)18-35-19-26(28)38-30(42)27-25-9-7-5-3-4-6-8-23(37-29(27)34)16-22(32)17-36-25/h21-29,35-37H,2-20,34H2,1H3,(H,38,42)
InChIKeyKHHRJEOESFAPKN-UHFFFAOYSA-N
XLogP0.57
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.84
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide?
The IUPAC name of 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide (CID 134321510) is 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide.
What is the SMILES notation for 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide?
The canonical SMILES for 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide is CCN1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C3C(N)NC4CCCCCCCC3NCC(F)C4)CC2)C1.
What is the InChIKey of 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide?
The InChIKey is KHHRJEOESFAPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56F2N8O2/c1-2-39-11-10-21(20-39)31(43)41-14-12-40(13-15-41)28-24(33)18-35-19-26(28)38-30(42)27-25-9-7-5-3-4-6-8-23(37-29(27)34)16-22(32)17-36-25/h21-29,35-37H,2-20,34H2,1H3,(H,38,42).
What are the key properties of 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide?
15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide has a molecular weight of 610.84 g/mol, XLogP of 0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-12-fluoro-10,14-diazabicyclo[7.4.3]hexadecane-16-carboxamide is sourced from PubChem (CID 134321510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).