(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C20H19ClN2O4 — CID 42429708

IUPAC(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cc(OC)cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)c1
InChIInChI=1S/C20H19ClN2O4/c1-26-14-7-12(8-15(10-14)27-2)19(24)22-11-13-9-18(22)20(25)23(13)17-6-4-3-5-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3/t13-,18-/m0/s1
InChIKeyREDZQGANAAGZOH-UGSOOPFHSA-N
MW386.84 g/mol
LogP2.99
Rot. Bonds4

About (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42429708) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42429708
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cc(OC)cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)c1
InChIInChI=1S/C20H19ClN2O4/c1-26-14-7-12(8-15(10-14)27-2)19(24)22-11-13-9-18(22)20(25)23(13)17-6-4-3-5-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3/t13-,18-/m0/s1
InChIKeyREDZQGANAAGZOH-UGSOOPFHSA-N
XLogP2.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42235996
1-(2-chlorophenyl)-N-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159175
(4-cyclopropyl-2-phenylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 90566711
(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 126466329
(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26349041
(2-chlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 24723148
(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26348165
1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
CID 46036357
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
(2,6-dichlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 112694085

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42429708) is (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1cc(OC)cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)c1.
What is the InChIKey of (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is REDZQGANAAGZOH-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-26-14-7-12(8-15(10-14)27-2)19(24)22-11-13-9-18(22)20(25)23(13)17-6-4-3-5-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 386.84 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42429708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).