(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone

C22H31FN2O — CID 120989635

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESNC1C2CCCC1CC(C(=O)N1CCC(Cc3ccccc3F)CC1)C2
InChIInChI=1S/C22H31FN2O/c23-20-7-2-1-4-16(20)12-15-8-10-25(11-9-15)22(26)19-13-17-5-3-6-18(14-19)21(17)24/h1-2,4,7,15,17-19,21H,3,5-6,8-14,24H2
InChIKeyPBORERCTSWQQRP-UHFFFAOYSA-N
MW358.50 g/mol
LogP3.76
Rot. Bonds3

About (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone

(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 120989635) has the molecular formula C22H31FN2O and a molecular weight of 358.50 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone
PubChem CID120989635
Molecular FormulaC22H31FN2O
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESNC1C2CCCC1CC(C(=O)N1CCC(Cc3ccccc3F)CC1)C2
InChIInChI=1S/C22H31FN2O/c23-20-7-2-1-4-16(20)12-15-8-10-25(11-9-15)22(26)19-13-17-5-3-6-18(14-19)21(17)24/h1-2,4,7,15,17-19,21H,3,5-6,8-14,24H2
InChIKeyPBORERCTSWQQRP-UHFFFAOYSA-N
XLogP3.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone (CID 120989635) is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone is NC1C2CCCC1CC(C(=O)N1CCC(Cc3ccccc3F)CC1)C2.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is PBORERCTSWQQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O/c23-20-7-2-1-4-16(20)12-15-8-10-25(11-9-15)22(26)19-13-17-5-3-6-18(14-19)21(17)24/h1-2,4,7,15,17-19,21H,3,5-6,8-14,24H2.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone?
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 358.50 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 120989635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).