(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene

C23H21NO2 — CID 135003476

IUPAC(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene
SMILESCO[C@@H]1C2=C(c3cccc4ccn(c34)[C@@H]1c1ccccc1)[C@H]1CCO[C@@H]21
InChIInChI=1S/C23H21NO2/c1-25-23-19-18(17-11-13-26-22(17)19)16-9-5-8-15-10-12-24(20(15)16)21(23)14-6-3-2-4-7-14/h2-10,12,17,21-23H,11,13H2,1H3/t17-,21-,22-,23-/m1/s1
InChIKeyTXLYQZGYDGJPIG-ULLYJBBUSA-N
MW343.43 g/mol
LogP4.43
Rot. Bonds2

About (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene

(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene (PubChem CID 135003476) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene.

Molecular Properties

Compound Name(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene
PubChem CID135003476
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene
SMILESCO[C@@H]1C2=C(c3cccc4ccn(c34)[C@@H]1c1ccccc1)[C@H]1CCO[C@@H]21
InChIInChI=1S/C23H21NO2/c1-25-23-19-18(17-11-13-26-22(17)19)16-9-5-8-15-10-12-24(20(15)16)21(23)14-6-3-2-4-7-14/h2-10,12,17,21-23H,11,13H2,1H3/t17-,21-,22-,23-/m1/s1
InChIKeyTXLYQZGYDGJPIG-ULLYJBBUSA-N
XLogP4.43
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene with MolForge

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Related Compounds

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1-ethyl-3-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-indole
CID 3239675
1-Ethyl-3-[4-(propan-2-YL)-4,5-dihydro-1,3-oxazol-2-YL]-1H-indole
CID 3545526
2-(1-Ethylindol-3-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 3545528
(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
CID 127043824
(1S,3S)-3,10-dimethyl-1-(3-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
CID 127043832
(1R,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
CID 127045172
(1R,3S)-3,10-dimethyl-1-(3-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
CID 127045173
3-(1-methylindol-3-yl)-4-(3-methylphenyl)-2H-furan-5-one
CID 171350214
1-Benzyl-3-(2-phenylmethoxyethyl)indole
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Frequently Asked Questions

What is the IUPAC name of (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene?
The IUPAC name of (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene (CID 135003476) is (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene.
What is the SMILES notation for (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene?
The canonical SMILES for (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene is CO[C@@H]1C2=C(c3cccc4ccn(c34)[C@@H]1c1ccccc1)[C@H]1CCO[C@@H]21.
What is the InChIKey of (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene?
The InChIKey is TXLYQZGYDGJPIG-ULLYJBBUSA-N. The full InChI is InChI=1S/C23H21NO2/c1-25-23-19-18(17-11-13-26-22(17)19)16-9-5-8-15-10-12-24(20(15)16)21(23)14-6-3-2-4-7-14/h2-10,12,17,21-23H,11,13H2,1H3/t17-,21-,22-,23-/m1/s1.
What are the key properties of (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene?
(3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene has a molecular weight of 343.43 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,9R,10R)-9-methoxy-10-phenyl-6-oxa-11-azapentacyclo[9.6.1.02,8.03,7.014,18]octadeca-1(17),2(8),12,14(18),15-pentaene is sourced from PubChem (CID 135003476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).