(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

C16H19F2N3O — CID 99933659

IUPAC(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESFc1cccc(CN2CCCO[C@@H](Cn3cccn3)C2)c1F
InChIInChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2/t14-/m1/s1
InChIKeyVEMUMUHTSGHATM-CQSZACIVSA-N
MW307.34 g/mol
LogP2.45
Rot. Bonds4

About (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 99933659) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
PubChem CID99933659
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESFc1cccc(CN2CCCO[C@@H](Cn3cccn3)C2)c1F
InChIInChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2/t14-/m1/s1
InChIKeyVEMUMUHTSGHATM-CQSZACIVSA-N
XLogP2.45
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-5-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 122150903
4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77090133
(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
CID 99946385
(2R)-4-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 124545101
4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77083956
(1R)-1-(2-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanol
CID 95288616
3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 77094773
3-[[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzamide
CID 95299116
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
4-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzonitrile
CID 95277532
(2S)-4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95283755
2-fluoro-6-[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile
CID 95278458

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (CID 99933659) is (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is Fc1cccc(CN2CCCO[C@@H](Cn3cccn3)C2)c1F.
What is the InChIKey of (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is VEMUMUHTSGHATM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19F2N3O/c17-15-5-1-4-13(16(15)18)10-20-7-3-9-22-14(11-20)12-21-8-2-6-19-21/h1-2,4-6,8,14H,3,7,9-12H2/t14-/m1/s1.
What are the key properties of (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 307.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 99933659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).