(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane

C15H21NO4 — CID 99930964

IUPAC(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
SMILESCOc1cc(CN2CCCO[C@@H](C)C2)cc2c1OCO2
InChIInChI=1S/C15H21NO4/c1-11-8-16(4-3-5-18-11)9-12-6-13(17-2)15-14(7-12)19-10-20-15/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyWLQLIZRKZMVJAS-NSHDSACASA-N
MW279.34 g/mol
LogP2.03
Rot. Bonds3

About (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane

(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane (PubChem CID 99930964) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
PubChem CID99930964
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
SMILESCOc1cc(CN2CCCO[C@@H](C)C2)cc2c1OCO2
InChIInChI=1S/C15H21NO4/c1-11-8-16(4-3-5-18-11)9-12-6-13(17-2)15-14(7-12)19-10-20-15/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyWLQLIZRKZMVJAS-NSHDSACASA-N
XLogP2.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
N-[[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]ethanamine
CID 62988833
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine
CID 62988832
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1161062
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796
[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45167543

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane?
The IUPAC name of (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane (CID 99930964) is (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane is COc1cc(CN2CCCO[C@@H](C)C2)cc2c1OCO2.
What is the InChIKey of (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane?
The InChIKey is WLQLIZRKZMVJAS-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-8-16(4-3-5-18-11)9-12-6-13(17-2)15-14(7-12)19-10-20-15/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane?
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane has a molecular weight of 279.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 99930964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).