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

C17H16ClN3O — CID 42485454

IUPAC(1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2cccnc2)N1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c18-13-4-1-5-14(7-13)21-15-8-16(17(21)22)20(11-15)10-12-3-2-6-19-9-12/h1-7,9,15-16H,8,10-11H2/t15-,16-/m0/s1
InChIKeyNQVNTEDRHGZGSQ-HOTGVXAUSA-N
MW313.79 g/mol
LogP2.72
Rot. Bonds3

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

(1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42485454) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42485454
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name(1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2cccnc2)N1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c18-13-4-1-5-14(7-13)21-15-8-16(17(21)22)20(11-15)10-12-3-2-6-19-9-12/h1-7,9,15-16H,8,10-11H2/t15-,16-/m0/s1
InChIKeyNQVNTEDRHGZGSQ-HOTGVXAUSA-N
XLogP2.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-2-(3-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 56858080
2-(3-chlorophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84798350
2-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)piperazine
CID 120780257
(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 146199989
(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26279249
3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
CID 172655295
12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162994641
(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410239
3-(3-chlorophenyl)-5-methyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 13304123
(3S)-3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 6922426
6-chloro-2-(pyridin-3-ylmethyl)-1H-indazol-3-one
CID 83805249

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42485454) is (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is O=C1[C@@H]2C[C@@H](CN2Cc2cccnc2)N1c1cccc(Cl)c1.
What is the InChIKey of (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is NQVNTEDRHGZGSQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-13-4-1-5-14(7-13)21-15-8-16(17(21)22)20(11-15)10-12-3-2-6-19-9-12/h1-7,9,15-16H,8,10-11H2/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 313.79 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42485454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).