N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

C13H17NO3 — CID 97161642

IUPACN-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESCOc1ccc2c(c1)OCCC[C@@H]2NC(C)=O
InChIInChI=1S/C13H17NO3/c1-9(15)14-12-4-3-7-17-13-8-10(16-2)5-6-11(12)13/h5-6,8,12H,3-4,7H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeySFKVWTHLMQTRCF-LBPRGKRZSA-N
MW235.28 g/mol
LogP2.05
Rot. Bonds2

About N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (PubChem CID 97161642) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
PubChem CID97161642
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESCOc1ccc2c(c1)OCCC[C@@H]2NC(C)=O
InChIInChI=1S/C13H17NO3/c1-9(15)14-12-4-3-7-17-13-8-10(16-2)5-6-11(12)13/h5-6,8,12H,3-4,7H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeySFKVWTHLMQTRCF-LBPRGKRZSA-N
XLogP2.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 110477525
2-amino-N-(8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpropanamide
CID 110480046
2-methoxy-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 110479192
2-(dimethylamino)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 110479797
N-(7-methoxy-3,4-dihydro-2H-chromen-4-yl)-4,5-dimethylpyridine-2-carboxamide
CID 136564096
N-[(4R)-7-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 69467433
(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)hydrazine
CID 82241529
N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95271671
1-(2-hydroxy-2,3-dihydro-1H-inden-4-yl)-3-(7-methoxy-3,4-dihydro-2H-chromen-4-yl)urea
CID 71599574
7-methoxy-N-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 75422627
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
(4S)-7-methoxy-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 124547873

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The IUPAC name of N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (CID 97161642) is N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.
What is the SMILES notation for N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The canonical SMILES for N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is COc1ccc2c(c1)OCCC[C@@H]2NC(C)=O.
What is the InChIKey of N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The InChIKey is SFKVWTHLMQTRCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)14-12-4-3-7-17-13-8-10(16-2)5-6-11(12)13/h5-6,8,12H,3-4,7H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide has a molecular weight of 235.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is sourced from PubChem (CID 97161642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).