(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

C20H19F2N5O2 — CID 155175341

IUPAC(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)[C@@H](NCc2nn(Cc3ccccc3F)cc2F)COc2cccnc21
InChIInChI=1S/C20H19F2N5O2/c1-26-19-18(7-4-8-23-19)29-12-17(20(26)28)24-9-16-15(22)11-27(25-16)10-13-5-2-3-6-14(13)21/h2-8,11,17,24H,9-10,12H2,1H3/t17-/m0/s1
InChIKeyIRZUCAOGDQVRNX-KRWDZBQOSA-N
MW399.40 g/mol
LogP2.12
Rot. Bonds5

About (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (PubChem CID 155175341) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
PubChem CID155175341
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)[C@@H](NCc2nn(Cc3ccccc3F)cc2F)COc2cccnc21
InChIInChI=1S/C20H19F2N5O2/c1-26-19-18(7-4-8-23-19)29-12-17(20(26)28)24-9-16-15(22)11-27(25-16)10-13-5-2-3-6-14(13)21/h2-8,11,17,24H,9-10,12H2,1H3/t17-/m0/s1
InChIKeyIRZUCAOGDQVRNX-KRWDZBQOSA-N
XLogP2.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The IUPAC name of (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (CID 155175341) is (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.
What is the SMILES notation for (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The canonical SMILES for (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is CN1C(=O)[C@@H](NCc2nn(Cc3ccccc3F)cc2F)COc2cccnc21.
What is the InChIKey of (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The InChIKey is IRZUCAOGDQVRNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-26-19-18(7-4-8-23-19)29-12-17(20(26)28)24-9-16-15(22)11-27(25-16)10-13-5-2-3-6-14(13)21/h2-8,11,17,24H,9-10,12H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one has a molecular weight of 399.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155175341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).