(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C21H23ClN2O4 — CID 42424323

IUPAC(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1cccc(OC)c1OC
InChIInChI=1S/C21H23ClN2O4/c1-26-18-8-7-14(22)9-16(18)24-15-10-17(21(24)25)23(12-15)11-13-5-4-6-19(27-2)20(13)28-3/h4-9,15,17H,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyKUGYWWSGPLEQDG-RDJZCZTQSA-N
MW402.88 g/mol
LogP3.36
Rot. Bonds6

About (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42424323) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42424323
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1cccc(OC)c1OC
InChIInChI=1S/C21H23ClN2O4/c1-26-18-8-7-14(22)9-16(18)24-15-10-17(21(24)25)23(12-15)11-13-5-4-6-19(27-2)20(13)28-3/h4-9,15,17H,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyKUGYWWSGPLEQDG-RDJZCZTQSA-N
XLogP3.36
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42236740
(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42361443
(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26338188
(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42472124
(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26279249
(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129350845
(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98452623
2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79922645
(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 118755423
2-(5-chloro-2-methoxyphenyl)-3-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856702
[(2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
CID 128983320
2-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856705

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42424323) is (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1cccc(OC)c1OC.
What is the InChIKey of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is KUGYWWSGPLEQDG-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-26-18-8-7-14(22)9-16(18)24-15-10-17(21(24)25)23(12-15)11-13-5-4-6-19(27-2)20(13)28-3/h4-9,15,17H,10-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 402.88 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42424323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).