3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide

C31H56F2N8O2 — CID 123393560

IUPAC3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC12CCCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCC(CN3CCN(C)CC3=O)CC1)C(N)N)C2
InChIInChI=1S/C31H56F2N8O2/c1-3-4-9-31-10-5-6-22(32)19-41(31)25(15-31)27(29(34)35)30(43)37-24-17-36-16-23(33)28(24)39-11-7-21(8-12-39)18-40-14-13-38(2)20-26(40)42/h21-25,27-29,36H,3-20,34-35H2,1-2H3,(H,37,43)
InChIKeyQFYMFCMRBSWBSA-UHFFFAOYSA-N
MW610.84 g/mol
LogP0.65
Rot. Bonds10

About 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123393560) has the molecular formula C31H56F2N8O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123393560
Molecular FormulaC31H56F2N8O2
Molecular Weight610.84 g/mol
Exact Mass610.45
IUPAC Name3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC12CCCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCC(CN3CCN(C)CC3=O)CC1)C(N)N)C2
InChIInChI=1S/C31H56F2N8O2/c1-3-4-9-31-10-5-6-22(32)19-41(31)25(15-31)27(29(34)35)30(43)37-24-17-36-16-23(33)28(24)39-11-7-21(8-12-39)18-40-14-13-38(2)20-26(40)42/h21-25,27-29,36H,3-20,34-35H2,1-2H3,(H,37,43)
InChIKeyQFYMFCMRBSWBSA-UHFFFAOYSA-N
XLogP0.65
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.84
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

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Related Compounds

3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide
CID 123287014
3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123486983
3,3-diamino-2-(3-fluoro-6-pentyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 155150627
3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 155150868
3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)propanamide
CID 156302550
3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 163622110

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 123393560) is 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is CCCCC12CCCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCC(CN3CCN(C)CC3=O)CC1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is QFYMFCMRBSWBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56F2N8O2/c1-3-4-9-31-10-5-6-22(32)19-41(31)25(15-31)27(29(34)35)30(43)37-24-17-36-16-23(33)28(24)39-11-7-21(8-12-39)18-40-14-13-38(2)20-26(40)42/h21-25,27-29,36H,3-20,34-35H2,1-2H3,(H,37,43).
What are the key properties of 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 610.84 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123393560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).