(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one

C24H25NO5 — CID 95166973

IUPAC(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
SMILESCOc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)CCCC4)cc(OC)c1OC
InChIInChI=1S/C24H25NO5/c1-27-19-10-15(11-20(28-2)23(19)29-3)21-16-8-13-6-4-5-7-14(13)9-17(16)25-18-12-30-24(26)22(18)21/h8-11,21,25H,4-7,12H2,1-3H3/t21-/m1/s1
InChIKeyKHYNZGSVVNERPG-OAQYLSRUSA-N
MW407.47 g/mol
LogP3.96
Rot. Bonds4

About (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one

(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one (PubChem CID 95166973) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one.

Molecular Properties

Compound Name(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
PubChem CID95166973
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
SMILESCOc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)CCCC4)cc(OC)c1OC
InChIInChI=1S/C24H25NO5/c1-27-19-10-15(11-20(28-2)23(19)29-3)21-16-8-13-6-4-5-7-14(13)9-17(16)25-18-12-30-24(26)22(18)21/h8-11,21,25H,4-7,12H2,1-3H3/t21-/m1/s1
InChIKeyKHYNZGSVVNERPG-OAQYLSRUSA-N
XLogP3.96
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one with MolForge

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Related Compounds

8-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,15-tetraen-6-one
CID 46949594
8-(3-hydroxy-4,5-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593252
(9R)-6,7-dimethoxy-9-phenyl-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 102133784
16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 18549655
8-(6,7-dimethoxy-1,3-benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 51138441
7-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 46949029
8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 18549638
(8S)-8-(3-methoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 92846178
6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135846037
(8R)-8-phenyl-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 1482126
9-(3,5-dimethoxyphenyl)-6-phenylmethoxy-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 44593179
(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 8892603

Frequently Asked Questions

What is the IUPAC name of (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one?
The IUPAC name of (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one (CID 95166973) is (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one.
What is the SMILES notation for (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one?
The canonical SMILES for (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one is COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)CCCC4)cc(OC)c1OC.
What is the InChIKey of (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one?
The InChIKey is KHYNZGSVVNERPG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25NO5/c1-27-19-10-15(11-20(28-2)23(19)29-3)21-16-8-13-6-4-5-7-14(13)9-17(16)25-18-12-30-24(26)22(18)21/h8-11,21,25H,4-7,12H2,1-3H3/t21-/m1/s1.
What are the key properties of (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one?
(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one has a molecular weight of 407.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one is sourced from PubChem (CID 95166973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).