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

C15H16ClNO4 — CID 120552677

IUPAC2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NC1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C15H16ClNO4/c16-8-3-4-9-12(2-1-5-21-13(9)6-8)17-14(18)10-7-11(10)15(19)20/h3-4,6,10-12H,1-2,5,7H2,(H,17,18)(H,19,20)
InChIKeyYUZKHRFZJWBGLM-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.39
Rot. Bonds3

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

2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120552677) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120552677
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NC1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C15H16ClNO4/c16-8-3-4-9-12(2-1-5-21-13(9)6-8)17-14(18)10-7-11(10)15(19)20/h3-4,6,10-12H,1-2,5,7H2,(H,17,18)(H,19,20)
InChIKeyYUZKHRFZJWBGLM-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
CID 129401785
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119661
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)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
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)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
CID 166316760
cis-(1R,2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124670671
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120551475
6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
CID 133435707
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166199345

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 120552677) is 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NC1CCCOc2cc(Cl)ccc21.
What is the InChIKey of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YUZKHRFZJWBGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-8-3-4-9-12(2-1-5-21-13(9)6-8)17-14(18)10-7-11(10)15(19)20/h3-4,6,10-12H,1-2,5,7H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120552677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).