N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide

C20H20F4N4O2 — CID 67465305

IUPACN-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
SMILESCCC1(c2cc(NC(=O)c3ncc(F)cc3C)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C20H20F4N4O2/c1-3-19(20(23,24)10-30-9-16(25)28-19)14-7-13(4-5-15(14)22)27-18(29)17-11(2)6-12(21)8-26-17/h4-8H,3,9-10H2,1-2H3,(H2,25,28)(H,27,29)
InChIKeyAPJZAODAQYWXHV-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.55
Rot. Bonds4

About N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide

N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide (PubChem CID 67465305) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
PubChem CID67465305
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC NameN-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
SMILESCCC1(c2cc(NC(=O)c3ncc(F)cc3C)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C20H20F4N4O2/c1-3-19(20(23,24)10-30-9-16(25)28-19)14-7-13(4-5-15(14)22)27-18(29)17-11(2)6-12(21)8-26-17/h4-8H,3,9-10H2,1-2H3,(H2,25,28)(H,27,29)
InChIKeyAPJZAODAQYWXHV-UHFFFAOYSA-N
XLogP3.55
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide (CID 67465305) is N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide is CCC1(c2cc(NC(=O)c3ncc(F)cc3C)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
The InChIKey is APJZAODAQYWXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-3-19(20(23,24)10-30-9-16(25)28-19)14-7-13(4-5-15(14)22)27-18(29)17-11(2)6-12(21)8-26-17/h4-8H,3,9-10H2,1-2H3,(H2,25,28)(H,27,29).
What are the key properties of N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide?
N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide has a molecular weight of 424.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 67465305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).