(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C17H22N4O2 — CID 44594143

IUPAC(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCc1nnn2c1CO[C@H]1CN(Cc3ccc(OC)cc3)C[C@@H]12
InChIInChI=1S/C17H22N4O2/c1-3-14-16-11-23-17-10-20(9-15(17)21(16)19-18-14)8-12-4-6-13(22-2)7-5-12/h4-7,15,17H,3,8-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyWFUJOFQPMPEWCE-RDJZCZTQSA-N
MW314.39 g/mol
LogP1.80
Rot. Bonds4

About (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 44594143) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID44594143
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCc1nnn2c1CO[C@H]1CN(Cc3ccc(OC)cc3)C[C@@H]12
InChIInChI=1S/C17H22N4O2/c1-3-14-16-11-23-17-10-20(9-15(17)21(16)19-18-14)8-12-4-6-13(22-2)7-5-12/h4-7,15,17H,3,8-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyWFUJOFQPMPEWCE-RDJZCZTQSA-N
XLogP1.80
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587908
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
(2S,6S)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594006
(2R,6R)-10-(2-fluorophenyl)-4-[(6-methoxy-3-pyridinyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295356
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402760
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775085
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297180
2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
CID 97402762
2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 97377395
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97487117
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 44594143) is (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is CCc1nnn2c1CO[C@H]1CN(Cc3ccc(OC)cc3)C[C@@H]12.
What is the InChIKey of (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is WFUJOFQPMPEWCE-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-14-16-11-23-17-10-20(9-15(17)21(16)19-18-14)8-12-4-6-13(22-2)7-5-12/h4-7,15,17H,3,8-11H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 314.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 44594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).