(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide

C14H19BrN2O2 — CID 124606259

IUPAC(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccccc2Br)CCCO1
InChIInChI=1S/C14H19BrN2O2/c1-11-10-17(7-4-8-19-11)14(18)16-9-12-5-2-3-6-13(12)15/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyOQDVQXNJLUAKDD-NSHDSACASA-N
MW327.22 g/mol
LogP2.77
Rot. Bonds2

About (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide

(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 124606259) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide
PubChem CID124606259
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccccc2Br)CCCO1
InChIInChI=1S/C14H19BrN2O2/c1-11-10-17(7-4-8-19-11)14(18)16-9-12-5-2-3-6-13(12)15/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyOQDVQXNJLUAKDD-NSHDSACASA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide (CID 124606259) is (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide is C[C@H]1CN(C(=O)NCc2ccccc2Br)CCCO1.
What is the InChIKey of (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is OQDVQXNJLUAKDD-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11-10-17(7-4-8-19-11)14(18)16-9-12-5-2-3-6-13(12)15/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide?
(2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 327.22 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-bromophenyl)methyl]-2-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 124606259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).