(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

C18H18F5N5O3 — CID 155480178

IUPAC(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESCC1C2=C(NC(=O)[C@@H](NC(=O)c3nc4n(n3)[C@H](C(F)(F)F)CCC4)CO2)C(F)=CC1F
InChIInChI=1S/C18H18F5N5O3/c1-7-8(19)5-9(20)13-14(7)31-6-10(16(29)26-13)24-17(30)15-25-12-4-2-3-11(18(21,22)23)28(12)27-15/h5,7-8,10-11H,2-4,6H2,1H3,(H,24,30)(H,26,29)/t7?,8?,10-,11-/m0/s1
InChIKeyFXBNBSXEQUVHKU-SLDGDWOWSA-N
MW447.36 g/mol
LogP2.02
Rot. Bonds2

About (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 155480178) has the molecular formula C18H18F5N5O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
PubChem CID155480178
Molecular FormulaC18H18F5N5O3
Molecular Weight447.36 g/mol
Exact Mass447.13
IUPAC Name(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESCC1C2=C(NC(=O)[C@@H](NC(=O)c3nc4n(n3)[C@H](C(F)(F)F)CCC4)CO2)C(F)=CC1F
InChIInChI=1S/C18H18F5N5O3/c1-7-8(19)5-9(20)13-14(7)31-6-10(16(29)26-13)24-17(30)15-25-12-4-2-3-11(18(21,22)23)28(12)27-15/h5,7-8,10-11H,2-4,6H2,1H3,(H,24,30)(H,26,29)/t7?,8?,10-,11-/m0/s1
InChIKeyFXBNBSXEQUVHKU-SLDGDWOWSA-N
XLogP2.02
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (CID 155480178) is (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is CC1C2=C(NC(=O)[C@@H](NC(=O)c3nc4n(n3)[C@H](C(F)(F)F)CCC4)CO2)C(F)=CC1F.
What is the InChIKey of (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is FXBNBSXEQUVHKU-SLDGDWOWSA-N. The full InChI is InChI=1S/C18H18F5N5O3/c1-7-8(19)5-9(20)13-14(7)31-6-10(16(29)26-13)24-17(30)15-25-12-4-2-3-11(18(21,22)23)28(12)27-15/h5,7-8,10-11H,2-4,6H2,1H3,(H,24,30)(H,26,29)/t7?,8?,10-,11-/m0/s1.
What are the key properties of (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
(5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 447.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-6,8-difluoro-9-methyl-4-oxo-3,5,8,9-tetrahydro-2H-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 155480178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).