6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C20H24FN3O2 — CID 132972002

IUPAC6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1cccnc1C(NC(=O)N1CCOc2cccc(F)c2C1)C(C)C
InChIInChI=1S/C20H24FN3O2/c1-13(2)18(19-14(3)6-5-9-22-19)23-20(25)24-10-11-26-17-8-4-7-16(21)15(17)12-24/h4-9,13,18H,10-12H2,1-3H3,(H,23,25)
InChIKeyRVNRWPBEKPUFAV-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.83
Rot. Bonds3

About 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 132972002) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID132972002
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1cccnc1C(NC(=O)N1CCOc2cccc(F)c2C1)C(C)C
InChIInChI=1S/C20H24FN3O2/c1-13(2)18(19-14(3)6-5-9-22-19)23-20(25)24-10-11-26-17-8-4-7-16(21)15(17)12-24/h4-9,13,18H,10-12H2,1-3H3,(H,23,25)
InChIKeyRVNRWPBEKPUFAV-UHFFFAOYSA-N
XLogP3.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 132972002) is 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1cccnc1C(NC(=O)N1CCOc2cccc(F)c2C1)C(C)C.
What is the InChIKey of 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is RVNRWPBEKPUFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13(2)18(19-14(3)6-5-9-22-19)23-20(25)24-10-11-26-17-8-4-7-16(21)15(17)12-24/h4-9,13,18H,10-12H2,1-3H3,(H,23,25).
What are the key properties of 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 132972002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).