(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C17H19NO3 — CID 97272787

IUPAC(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCCc1ccco1)[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H19NO3/c19-17(18-9-7-15-5-3-10-20-15)14-8-11-21-16-6-2-1-4-13(16)12-14/h1-6,10,14H,7-9,11-12H2,(H,18,19)/t14-/m1/s1
InChIKeyLZANJXZCTYTOOA-CQSZACIVSA-N
MW285.34 g/mol
LogP2.58
Rot. Bonds4

About (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97272787) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97272787
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCCc1ccco1)[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H19NO3/c19-17(18-9-7-15-5-3-10-20-15)14-8-11-21-16-6-2-1-4-13(16)12-14/h1-6,10,14H,7-9,11-12H2,(H,18,19)/t14-/m1/s1
InChIKeyLZANJXZCTYTOOA-CQSZACIVSA-N
XLogP2.58
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(furan-2-yl)ethyl]cyclopentanecarboxamide
CID 110733508
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559
[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97284491
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72874069
(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97269470
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97272787) is (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is O=C(NCCc1ccco1)[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is LZANJXZCTYTOOA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO3/c19-17(18-9-7-15-5-3-10-20-15)14-8-11-21-16-6-2-1-4-13(16)12-14/h1-6,10,14H,7-9,11-12H2,(H,18,19)/t14-/m1/s1.
What are the key properties of (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97272787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).