3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride

C19H19Cl3N2O4 — CID 66976028

IUPAC3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(C(=O)N[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H18Cl2N2O4.ClH/c20-14-5-4-11(9-15(14)21)17-16(10-22-6-7-27-17)23-18(24)12-2-1-3-13(8-12)19(25)26;/h1-5,8-9,16-17,22H,6-7,10H2,(H,23,24)(H,25,26);1H/t16-,17+;/m1./s1
InChIKeyHVQBOMLHESVIJX-PPPUBMIESA-N
MW445.73 g/mol
LogP3.57
Rot. Bonds4

About 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride

3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride (PubChem CID 66976028) has the molecular formula C19H19Cl3N2O4 and a molecular weight of 445.73 g/mol. Its IUPAC name is 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
PubChem CID66976028
Molecular FormulaC19H19Cl3N2O4
Molecular Weight445.73 g/mol
Exact Mass444.04
IUPAC Name3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(C(=O)N[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H18Cl2N2O4.ClH/c20-14-5-4-11(9-15(14)21)17-16(10-22-6-7-27-17)23-18(24)12-2-1-3-13(8-12)19(25)26;/h1-5,8-9,16-17,22H,6-7,10H2,(H,23,24)(H,25,26);1H/t16-,17+;/m1./s1
InChIKeyHVQBOMLHESVIJX-PPPUBMIESA-N
XLogP3.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride (CID 66976028) is 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(C(=O)N[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride?
The InChIKey is HVQBOMLHESVIJX-PPPUBMIESA-N. The full InChI is InChI=1S/C19H18Cl2N2O4.ClH/c20-14-5-4-11(9-15(14)21)17-16(10-22-6-7-27-17)23-18(24)12-2-1-3-13(8-12)19(25)26;/h1-5,8-9,16-17,22H,6-7,10H2,(H,23,24)(H,25,26);1H/t16-,17+;/m1./s1.
What are the key properties of 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride?
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride has a molecular weight of 445.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 66976028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).