(7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine

C20H23ClN2 — CID 110216283

IUPAC(7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine
SMILESClc1ccc([C@H]2C3CCCCC3[C@@H]2NCc2cccnc2)cc1
InChIInChI=1S/C20H23ClN2/c21-16-9-7-15(8-10-16)19-17-5-1-2-6-18(17)20(19)23-13-14-4-3-11-22-12-14/h3-4,7-12,17-20,23H,1-2,5-6,13H2/t17?,18?,19-,20-/m0/s1
InChIKeyVFLJBQSLKAAEQO-GUMHCPJTSA-N
MW326.87 g/mol
LogP4.80
Rot. Bonds4

About (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine

(7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine (PubChem CID 110216283) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine
PubChem CID110216283
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name(7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine
SMILESClc1ccc([C@H]2C3CCCCC3[C@@H]2NCc2cccnc2)cc1
InChIInChI=1S/C20H23ClN2/c21-16-9-7-15(8-10-16)19-17-5-1-2-6-18(17)20(19)23-13-14-4-3-11-22-12-14/h3-4,7-12,17-20,23H,1-2,5-6,13H2/t17?,18?,19-,20-/m0/s1
InChIKeyVFLJBQSLKAAEQO-GUMHCPJTSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S,6R,7S)-7-phenyl-N-(pyridin-3-ylmethyl)bicyclo[3.2.0]heptan-6-amine
CID 51590446
(1S,5R,6R,7S)-7-phenyl-N-(pyridin-3-ylmethyl)bicyclo[3.2.0]heptan-6-amine
CID 51590448
(7S,8R)-8-(4-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]bicyclo[4.2.0]octan-7-amine
CID 110216289
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670015
(1R,5S,6R,7S)-N-[(3-methyl-4-pyridinyl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine
CID 51587201
N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596571
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596568
N-[(1S,5R,6R,7S)-7-phenyl-6-bicyclo[3.2.0]heptanyl]-3-pyridin-3-ylpropanamide
CID 126417107
(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine
CID 110216273
N-(pyridin-3-ylmethyl)pyrrolidin-2-amine
CID 90939130
1-N,3-N,5-N-tris(pyridin-3-ylmethyl)cyclohexane-1,3,5-triamine
CID 177421480

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine (CID 110216283) is (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine is Clc1ccc([C@H]2C3CCCCC3[C@@H]2NCc2cccnc2)cc1.
What is the InChIKey of (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The InChIKey is VFLJBQSLKAAEQO-GUMHCPJTSA-N. The full InChI is InChI=1S/C20H23ClN2/c21-16-9-7-15(8-10-16)19-17-5-1-2-6-18(17)20(19)23-13-14-4-3-11-22-12-14/h3-4,7-12,17-20,23H,1-2,5-6,13H2/t17?,18?,19-,20-/m0/s1.
What are the key properties of (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
(7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine has a molecular weight of 326.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 110216283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).