7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one

C20H24ClN3O3 — CID 72847364

IUPAC7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c3cc(Cl)ccc3c1=O)C2
InChIInChI=1S/C20H24ClN3O3/c1-27-7-6-23-10-13-2-4-15(23)12-24(11-13)20(26)17-9-22-18-8-14(21)3-5-16(18)19(17)25/h3,5,8-9,13,15H,2,4,6-7,10-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
InChIKeySCWIBFWTRYTHGD-UKRRQHHQSA-N
MW389.88 g/mol
LogP2.36
Rot. Bonds4

About 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one

7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one (PubChem CID 72847364) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
PubChem CID72847364
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c3cc(Cl)ccc3c1=O)C2
InChIInChI=1S/C20H24ClN3O3/c1-27-7-6-23-10-13-2-4-15(23)12-24(11-13)20(26)17-9-22-18-8-14(21)3-5-16(18)19(17)25/h3,5,8-9,13,15H,2,4,6-7,10-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
InChIKeySCWIBFWTRYTHGD-UKRRQHHQSA-N
XLogP2.36
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674318
(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72932163
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 133122822
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133110292
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155551061
3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one
CID 72905786
7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 155910672
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077
7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
CID 171317052
7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
CID 70739458

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one (CID 72847364) is 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one is COCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c3cc(Cl)ccc3c1=O)C2.
What is the InChIKey of 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one?
The InChIKey is SCWIBFWTRYTHGD-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-27-7-6-23-10-13-2-4-15(23)12-24(11-13)20(26)17-9-22-18-8-14(21)3-5-16(18)19(17)25/h3,5,8-9,13,15H,2,4,6-7,10-12H2,1H3,(H,22,25)/t13-,15-/m1/s1.
What are the key properties of 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one?
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one has a molecular weight of 389.88 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 72847364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).