N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

C27H31FN4O — CID 18414467

IUPACN-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESNc1cccc(-c2ccc(CCNC3CC4COCC(C3)N4Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H31FN4O/c28-22-10-6-20(7-11-22)16-32-24-14-23(15-25(32)18-33-17-24)30-13-12-19-4-8-21(9-5-19)26-2-1-3-27(29)31-26/h1-11,23-25,30H,12-18H2,(H2,29,31)
InChIKeyPTAUNAICESYFAH-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.03
Rot. Bonds7

About N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (PubChem CID 18414467) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.

Molecular Properties

Compound NameN-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
PubChem CID18414467
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC NameN-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESNc1cccc(-c2ccc(CCNC3CC4COCC(C3)N4Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H31FN4O/c28-22-10-6-20(7-11-22)16-32-24-14-23(15-25(32)18-33-17-24)30-13-12-19-4-8-21(9-5-19)26-2-1-3-27(29)31-26/h1-11,23-25,30H,12-18H2,(H2,29,31)
InChIKeyPTAUNAICESYFAH-UHFFFAOYSA-N
XLogP4.03
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The IUPAC name of N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (CID 18414467) is N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.
What is the SMILES notation for N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The canonical SMILES for N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is Nc1cccc(-c2ccc(CCNC3CC4COCC(C3)N4Cc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The InChIKey is PTAUNAICESYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-22-10-6-20(7-11-22)16-32-24-14-23(15-25(32)18-33-17-24)30-13-12-19-4-8-21(9-5-19)26-2-1-3-27(29)31-26/h1-11,23-25,30H,12-18H2,(H2,29,31).
What are the key properties of N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine has a molecular weight of 446.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is sourced from PubChem (CID 18414467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).