5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride

C17H22ClFN4O2 — CID 140530123

IUPAC5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(Nc1nc3c(C(N)=O)c(F)ccc3o1)C2.Cl
InChIInChI=1S/C17H21FN4O2.ClH/c1-22-10-3-2-4-11(22)8-9(7-10)20-17-21-15-13(24-17)6-5-12(18)14(15)16(19)23;/h5-6,9-11H,2-4,7-8H2,1H3,(H2,19,23)(H,20,21);1H
InChIKeyNZWQPKLRMJHINK-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.91
Rot. Bonds3

About 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride

5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 140530123) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID140530123
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Name5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(Nc1nc3c(C(N)=O)c(F)ccc3o1)C2.Cl
InChIInChI=1S/C17H21FN4O2.ClH/c1-22-10-3-2-4-11(22)8-9(7-10)20-17-21-15-13(24-17)6-5-12(18)14(15)16(19)23;/h5-6,9-11H,2-4,7-8H2,1H3,(H2,19,23)(H,20,21);1H
InChIKeyNZWQPKLRMJHINK-UHFFFAOYSA-N
XLogP2.91
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 140530123) is 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride is CN1C2CCCC1CC(Nc1nc3c(C(N)=O)c(F)ccc3o1)C2.Cl.
What is the InChIKey of 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is NZWQPKLRMJHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2.ClH/c1-22-10-3-2-4-11(22)8-9(7-10)20-17-21-15-13(24-17)6-5-12(18)14(15)16(19)23;/h5-6,9-11H,2-4,7-8H2,1H3,(H2,19,23)(H,20,21);1H.
What are the key properties of 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride?
5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 368.84 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 140530123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).