5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid

C16H14ClNO5 — CID 129401785

IUPAC5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N[C@@H]2CCCOc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H14ClNO5/c17-10-3-4-11-12(2-1-5-22-13(11)7-10)18-15(19)14-6-9(8-23-14)16(20)21/h3-4,6-8,12H,1-2,5H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyLNQSISVIVAHWBN-GFCCVEGCSA-N
MW335.74 g/mol
LogP3.27
Rot. Bonds3

About 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid

5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid (PubChem CID 129401785) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
PubChem CID129401785
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N[C@@H]2CCCOc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H14ClNO5/c17-10-3-4-11-12(2-1-5-22-13(11)7-10)18-15(19)14-6-9(8-23-14)16(20)21/h3-4,6-8,12H,1-2,5H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyLNQSISVIVAHWBN-GFCCVEGCSA-N
XLogP3.27
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid
CID 120552679
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166199345
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
CID 166316760
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
CID 133435711
5-[(3-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432211
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686

Frequently Asked Questions

What is the IUPAC name of 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid (CID 129401785) is 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid is O=C(O)c1coc(C(=O)N[C@@H]2CCCOc3cc(Cl)ccc32)c1.
What is the InChIKey of 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid?
The InChIKey is LNQSISVIVAHWBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14ClNO5/c17-10-3-4-11-12(2-1-5-22-13(11)7-10)18-15(19)14-6-9(8-23-14)16(20)21/h3-4,6-8,12H,1-2,5H2,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid?
5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid has a molecular weight of 335.74 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 129401785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).