[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone

C18H17ClN4O2 — CID 154851158

IUPAC[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC[C@H]2CN(C(=O)c3ccccc3Cl)[C@H]2C1
InChIInChI=1S/C18H17ClN4O2/c19-14-4-2-1-3-13(14)17(24)23-9-12-6-8-22(10-16(12)23)18(25)15-5-7-20-11-21-15/h1-5,7,11-12,16H,6,8-10H2/t12-,16-/m0/s1
InChIKeyLEIGTLBKMIFVSM-LRDDRELGSA-N
MW356.81 g/mol
LogP2.12
Rot. Bonds2

About [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone

[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone (PubChem CID 154851158) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone
PubChem CID154851158
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC[C@H]2CN(C(=O)c3ccccc3Cl)[C@H]2C1
InChIInChI=1S/C18H17ClN4O2/c19-14-4-2-1-3-13(14)17(24)23-9-12-6-8-22(10-16(12)23)18(25)15-5-7-20-11-21-15/h1-5,7,11-12,16H,6,8-10H2/t12-,16-/m0/s1
InChIKeyLEIGTLBKMIFVSM-LRDDRELGSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 163337219
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrimidin-4-ylmethanone
CID 172658322
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 121261823
1-(pyrimidine-4-carbonyl)piperidin-4-one
CID 130934366
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422522
3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 67982494
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 163344506
[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404509
[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369503

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone (CID 154851158) is [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CC[C@H]2CN(C(=O)c3ccccc3Cl)[C@H]2C1.
What is the InChIKey of [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone?
The InChIKey is LEIGTLBKMIFVSM-LRDDRELGSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-14-4-2-1-3-13(14)17(24)23-9-12-6-8-22(10-16(12)23)18(25)15-5-7-20-11-21-15/h1-5,7,11-12,16H,6,8-10H2/t12-,16-/m0/s1.
What are the key properties of [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone?
[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone has a molecular weight of 356.81 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 154851158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).