N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide

C17H17FN2O3 — CID 95976843

IUPACN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)c(=O)[nH]1
InChIInChI=1S/C17H17FN2O3/c1-10-4-6-12(16(21)19-10)17(22)20-14-3-2-8-23-15-7-5-11(18)9-13(14)15/h4-7,9,14H,2-3,8H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyMSYCOPFPSRWHEV-CQSZACIVSA-N
MW316.33 g/mol
LogP2.47
Rot. Bonds2

About N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide

N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 95976843) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
PubChem CID95976843
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)c(=O)[nH]1
InChIInChI=1S/C17H17FN2O3/c1-10-4-6-12(16(21)19-10)17(22)20-14-3-2-8-23-15-7-5-11(18)9-13(14)15/h4-7,9,14H,2-3,8H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyMSYCOPFPSRWHEV-CQSZACIVSA-N
XLogP2.47
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide (CID 95976843) is N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide is Cc1ccc(C(=O)N[C@@H]2CCCOc3ccc(F)cc32)c(=O)[nH]1.
What is the InChIKey of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is MSYCOPFPSRWHEV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-10-4-6-12(16(21)19-10)17(22)20-14-3-2-8-23-15-7-5-11(18)9-13(14)15/h4-7,9,14H,2-3,8H2,1H3,(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 316.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 95976843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).