2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

C19H25FN4O4 — CID 68925723

IUPAC2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
SMILESN#Cc1ccc(OCCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(F)c1
InChIInChI=1S/C19H25FN4O4/c20-17-8-14(9-21)2-3-18(17)27-7-1-5-23-10-15-12-24(6-4-22-19(25)26)13-16(11-23)28-15/h2-3,8,15-16,22H,1,4-7,10-13H2,(H,25,26)
InChIKeyHBDQCEXWZHCPPK-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.12
Rot. Bonds8

About 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (PubChem CID 68925723) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
PubChem CID68925723
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
SMILESN#Cc1ccc(OCCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(F)c1
InChIInChI=1S/C19H25FN4O4/c20-17-8-14(9-21)2-3-18(17)27-7-1-5-23-10-15-12-24(6-4-22-19(25)26)13-16(11-23)28-15/h2-3,8,15-16,22H,1,4-7,10-13H2,(H,25,26)
InChIKeyHBDQCEXWZHCPPK-UHFFFAOYSA-N
XLogP1.12
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096712
2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925665
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 25001749
4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride
CID 68523591
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
CID 69401536
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11597831
N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998241
4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69401625
2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
CID 24997929
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
CID 11663145

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (CID 68925723) is 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is N#Cc1ccc(OCCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(F)c1.
What is the InChIKey of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The InChIKey is HBDQCEXWZHCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4/c20-17-8-14(9-21)2-3-18(17)27-7-1-5-23-10-15-12-24(6-4-22-19(25)26)13-16(11-23)28-15/h2-3,8,15-16,22H,1,4-7,10-13H2,(H,25,26).
What are the key properties of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid has a molecular weight of 392.43 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is sourced from PubChem (CID 68925723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).