(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C17H22ClFN2O2 — CID 99986929

IUPAC(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C17H22ClFN2O2/c18-16-10-13(19)4-5-15(16)17(22)21-8-3-9-23-14(12-21)11-20-6-1-2-7-20/h4-5,10,14H,1-3,6-9,11-12H2/t14-/m0/s1
InChIKeyNNBLBDKIWKJPBU-AWEZNQCLSA-N
MW340.83 g/mol
LogP2.81
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 99986929) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID99986929
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C17H22ClFN2O2/c18-16-10-13(19)4-5-15(16)17(22)21-8-3-9-23-14(12-21)11-20-6-1-2-7-20/h4-5,10,14H,1-3,6-9,11-12H2/t14-/m0/s1
InChIKeyNNBLBDKIWKJPBU-AWEZNQCLSA-N
XLogP2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 99986929) is (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCCO[C@@H](CN2CCCC2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is NNBLBDKIWKJPBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c18-16-10-13(19)4-5-15(16)17(22)21-8-3-9-23-14(12-21)11-20-6-1-2-7-20/h4-5,10,14H,1-3,6-9,11-12H2/t14-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 340.83 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 99986929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).