(3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one

C20H25ClN4O2 — CID 118757017

IUPAC(3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1cc2ccc(Cl)cc2nc1N1CCOCC1
InChIInChI=1S/C20H25ClN4O2/c21-16-5-4-14-11-15(13-23-17-3-1-2-6-22-20(17)26)19(24-18(14)12-16)25-7-9-27-10-8-25/h4-5,11-12,17,23H,1-3,6-10,13H2,(H,22,26)/t17-/m0/s1
InChIKeyHQRWABMFNSFAIA-KRWDZBQOSA-N
MW388.90 g/mol
LogP2.48
Rot. Bonds4

About (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one

(3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one (PubChem CID 118757017) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one
PubChem CID118757017
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name(3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1cc2ccc(Cl)cc2nc1N1CCOCC1
InChIInChI=1S/C20H25ClN4O2/c21-16-5-4-14-11-15(13-23-17-3-1-2-6-22-20(17)26)19(24-18(14)12-16)25-7-9-27-10-8-25/h4-5,11-12,17,23H,1-3,6-10,13H2,(H,22,26)/t17-/m0/s1
InChIKeyHQRWABMFNSFAIA-KRWDZBQOSA-N
XLogP2.48
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one?
The IUPAC name of (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one (CID 118757017) is (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one is O=C1NCCCC[C@@H]1NCc1cc2ccc(Cl)cc2nc1N1CCOCC1.
What is the InChIKey of (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one?
The InChIKey is HQRWABMFNSFAIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c21-16-5-4-14-11-15(13-23-17-3-1-2-6-22-20(17)26)19(24-18(14)12-16)25-7-9-27-10-8-25/h4-5,11-12,17,23H,1-3,6-10,13H2,(H,22,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one?
(3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one has a molecular weight of 388.90 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7-chloro-2-morpholin-4-ylquinolin-3-yl)methylamino]azepan-2-one is sourced from PubChem (CID 118757017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).