1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

C25H22N4O4 — CID 40971474

IUPAC1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCOc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1OC
InChIInChI=1S/C25H22N4O4/c1-14(30)20-15(2)33-25-22(21(20)16-8-6-5-7-9-16)24-27-23(28-29(24)13-26-25)17-10-11-18(31-3)19(12-17)32-4/h5-13,21H,1-4H3/t21-/m0/s1
InChIKeyFJILHIJZFFQNGP-NRFANRHFSA-N
MW442.48 g/mol
LogP4.20
Rot. Bonds5

About 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (PubChem CID 40971474) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
PubChem CID40971474
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCOc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1OC
InChIInChI=1S/C25H22N4O4/c1-14(30)20-15(2)33-25-22(21(20)16-8-6-5-7-9-16)24-27-23(28-29(24)13-26-25)17-10-11-18(31-3)19(12-17)32-4/h5-13,21H,1-4H3/t21-/m0/s1
InChIKeyFJILHIJZFFQNGP-NRFANRHFSA-N
XLogP4.20
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone with MolForge

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Related Compounds

1-[(13R)-4,11-dimethyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640801
1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640666
1-[(13R)-11-methyl-4-(phenoxymethyl)-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640628
1-[(13S)-13-(furan-2-yl)-4-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7641293
1-[4-benzyl-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 4897294
(2S)-6-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40969423
ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4975722
(16R)-4-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41075733
(16S)-4-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41075735
1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640835
9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4600760
1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640649

Frequently Asked Questions

What is the IUPAC name of 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The IUPAC name of 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (CID 40971474) is 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.
What is the SMILES notation for 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The canonical SMILES for 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1OC.
What is the InChIKey of 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The InChIKey is FJILHIJZFFQNGP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-14(30)20-15(2)33-25-22(21(20)16-8-6-5-7-9-16)24-27-23(28-29(24)13-26-25)17-10-11-18(31-3)19(12-17)32-4/h5-13,21H,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is sourced from PubChem (CID 40971474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).