(2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene

C13H16ClNO — CID 3064619

IUPAC(2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
SMILESClc1ccc2c(c1)[C@@H]1OCCN[C@H]1CCC2
InChIInChI=1S/C13H16ClNO/c14-10-5-4-9-2-1-3-12-13(11(9)8-10)16-7-6-15-12/h4-5,8,12-13,15H,1-3,6-7H2/t12-,13-/m0/s1
InChIKeyGEEFOJZKWSJTNT-STQMWFEESA-N
MW237.73 g/mol
LogP2.71
Rot. Bonds

About (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene

(2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene (PubChem CID 3064619) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene.

Molecular Properties

Compound Name(2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
PubChem CID3064619
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
SMILESClc1ccc2c(c1)[C@@H]1OCCN[C@H]1CCC2
InChIInChI=1S/C13H16ClNO/c14-10-5-4-9-2-1-3-12-13(11(9)8-10)16-7-6-15-12/h4-5,8,12-13,15H,1-3,6-7H2/t12-,13-/m0/s1
InChIKeyGEEFOJZKWSJTNT-STQMWFEESA-N
XLogP2.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene with MolForge

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Related Compounds

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CID 9795056
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CID 9837966
2-(4-Chlorophenyl)-3-methylmorpholine
CID 215992
(1S,5R)-3-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 76327883
(2S,3S)-2-(4-Chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
CID 46837780
(2S,3S)-2-(3-chlorophenyl)-3-ethyl-5,5-dimethylmorpholin-2-ol
CID 46837922
(2S,3S)-2-(3-Chlorophenyl)-5,5-dimethyl-3-propyl-morpholin-2-ol
CID 46837923
(1S,5R)-3-[(4-chlorophenyl)methoxy]-3-phenyl-8-azabicyclo[3.2.1]octane
CID 24770593
3-[(4-Chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265310
3-[(3-Chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265378
3-[Bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265427

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
The IUPAC name of (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene (CID 3064619) is (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene.
What is the SMILES notation for (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
The canonical SMILES for (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene is Clc1ccc2c(c1)[C@@H]1OCCN[C@H]1CCC2.
What is the InChIKey of (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
The InChIKey is GEEFOJZKWSJTNT-STQMWFEESA-N. The full InChI is InChI=1S/C13H16ClNO/c14-10-5-4-9-2-1-3-12-13(11(9)8-10)16-7-6-15-12/h4-5,8,12-13,15H,1-3,6-7H2/t12-,13-/m0/s1.
What are the key properties of (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene?
(2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene has a molecular weight of 237.73 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-14-chloro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene is sourced from PubChem (CID 3064619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).