[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

C13H15FN4O3 — CID 118454984

IUPAC[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
SMILESNC(=O)c1ccnc(N2C[C@@H]3CC[C@H]2[C@@H]3NC(=O)O)c1F
InChIInChI=1S/C13H15FN4O3/c14-9-7(11(15)19)3-4-16-12(9)18-5-6-1-2-8(18)10(6)17-13(20)21/h3-4,6,8,10,17H,1-2,5H2,(H2,15,19)(H,20,21)/t6-,8-,10+/m0/s1
InChIKeyDGYLDBZAMQHQII-KADJCCMJSA-N
MW294.29 g/mol
LogP0.55
Rot. Bonds3

About [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (PubChem CID 118454984) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
PubChem CID118454984
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
SMILESNC(=O)c1ccnc(N2C[C@@H]3CC[C@H]2[C@@H]3NC(=O)O)c1F
InChIInChI=1S/C13H15FN4O3/c14-9-7(11(15)19)3-4-16-12(9)18-5-6-1-2-8(18)10(6)17-13(20)21/h3-4,6,8,10,17H,1-2,5H2,(H2,15,19)(H,20,21)/t6-,8-,10+/m0/s1
InChIKeyDGYLDBZAMQHQII-KADJCCMJSA-N
XLogP0.55
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?
The IUPAC name of [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (CID 118454984) is [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.
What is the SMILES notation for [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?
The canonical SMILES for [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is NC(=O)c1ccnc(N2C[C@@H]3CC[C@H]2[C@@H]3NC(=O)O)c1F.
What is the InChIKey of [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?
The InChIKey is DGYLDBZAMQHQII-KADJCCMJSA-N. The full InChI is InChI=1S/C13H15FN4O3/c14-9-7(11(15)19)3-4-16-12(9)18-5-6-1-2-8(18)10(6)17-13(20)21/h3-4,6,8,10,17H,1-2,5H2,(H2,15,19)(H,20,21)/t6-,8-,10+/m0/s1.
What are the key properties of [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?
[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid has a molecular weight of 294.29 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is sourced from PubChem (CID 118454984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).