7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one

C23H25ClN2O3 — CID 156785369

IUPAC7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIInChI=1S/C23H25ClN2O3/c1-28-22-7-5-17(24)12-20(22)19-11-16(19)14-25-9-2-10-29-18-6-3-15-4-8-23(27)26-21(15)13-18/h3-8,12-13,16,19,25H,2,9-11,14H2,1H3,(H,26,27)/t16-,19+/m0/s1
InChIKeySREQHVVABVWCKT-QFBILLFUSA-N
MW412.92 g/mol
LogP4.35
Rot. Bonds9

About 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one

7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one (PubChem CID 156785369) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one
PubChem CID156785369
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIInChI=1S/C23H25ClN2O3/c1-28-22-7-5-17(24)12-20(22)19-11-16(19)14-25-9-2-10-29-18-6-3-15-4-8-23(27)26-21(15)13-18/h3-8,12-13,16,19,25H,2,9-11,14H2,1H3,(H,26,27)/t16-,19+/m0/s1
InChIKeySREQHVVABVWCKT-QFBILLFUSA-N
XLogP4.35
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one (CID 156785369) is 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one is COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1.
What is the InChIKey of 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one?
The InChIKey is SREQHVVABVWCKT-QFBILLFUSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-28-22-7-5-17(24)12-20(22)19-11-16(19)14-25-9-2-10-29-18-6-3-15-4-8-23(27)26-21(15)13-18/h3-8,12-13,16,19,25H,2,9-11,14H2,1H3,(H,26,27)/t16-,19+/m0/s1.
What are the key properties of 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one?
7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one has a molecular weight of 412.92 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(1R,2R)-2-(5-chloro-2-methoxyphenyl)cyclopropyl]methylamino]propoxy]-1H-quinolin-2-one is sourced from PubChem (CID 156785369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).