(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine

C19H20ClNO — CID 59448444

IUPAC(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
SMILESClc1cccc2c1CO[C@H]1CCN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H20ClNO/c20-18-8-4-7-15-16-12-21(11-14-5-2-1-3-6-14)10-9-19(16)22-13-17(15)18/h1-8,16,19H,9-13H2/t16-,19-/m0/s1
InChIKeyWQSRCHHPZDRMTA-LPHOPBHVSA-N
MW313.83 g/mol
LogP4.23
Rot. Bonds2

About (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine

(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine (PubChem CID 59448444) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine.

Molecular Properties

Compound Name(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
PubChem CID59448444
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
SMILESClc1cccc2c1CO[C@H]1CCN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H20ClNO/c20-18-8-4-7-15-16-12-21(11-14-5-2-1-3-6-14)10-9-19(16)22-13-17(15)18/h1-8,16,19H,9-13H2/t16-,19-/m0/s1
InChIKeyWQSRCHHPZDRMTA-LPHOPBHVSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine with MolForge

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Related Compounds

(4aS,10bS)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine;(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
CID 160758551
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
(4aS,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 124833174
(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
CID 10378994
(4aR,5R,9bS)-2-benzyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-ol
CID 844320
5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 83851213
2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
CID 146675580
[2-(1-benzylpyrrolidin-3-yl)phenyl]methanamine
CID 19959051
(3R,4R)-1-benzyl-N-[(2-chlorophenyl)methyl]-3-phenylpiperidin-4-amine
CID 7441557
CID 58171508
CID 58171508

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The IUPAC name of (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine (CID 59448444) is (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine.
What is the SMILES notation for (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The canonical SMILES for (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine is Clc1cccc2c1CO[C@H]1CCN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The InChIKey is WQSRCHHPZDRMTA-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H20ClNO/c20-18-8-4-7-15-16-12-21(11-14-5-2-1-3-6-14)10-9-19(16)22-13-17(15)18/h1-8,16,19H,9-13H2/t16-,19-/m0/s1.
What are the key properties of (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine has a molecular weight of 313.83 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine is sourced from PubChem (CID 59448444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).