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

C24H20N4O3 — CID 7640628

IUPAC1-[(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
SMILESCC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@H]1c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-15(29)20-16(2)31-24-22(21(20)17-9-5-3-6-10-17)23-26-19(27-28(23)14-25-24)13-30-18-11-7-4-8-12-18/h3-12,14,21H,13H2,1-2H3/t21-/m0/s1
InChIKeyHDFZQHSDNCUSAU-NRFANRHFSA-N
MW412.45 g/mol
LogP4.09
Rot. Bonds5

About 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

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 (PubChem CID 7640628) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID7640628
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name1-[(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
SMILESCC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@H]1c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-15(29)20-16(2)31-24-22(21(20)17-9-5-3-6-10-17)23-26-19(27-28(23)14-25-24)13-30-18-11-7-4-8-12-18/h3-12,14,21H,13H2,1-2H3/t21-/m0/s1
InChIKeyHDFZQHSDNCUSAU-NRFANRHFSA-N
XLogP4.09
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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-[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
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
6-(phenoxymethyl)-2-phenyl-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 4694231
(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40961953
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
(9S)-13-[(4-chlorophenoxy)methyl]-9-phenyl-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 40964740
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
13-(phenoxymethyl)-9-pyridin-3-yl-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 4895668
(9R)-13-(phenoxymethyl)-9-pyridin-3-yl-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 40893908
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-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-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 4899128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HDFZQHSDNCUSAU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-15(29)20-16(2)31-24-22(21(20)17-9-5-3-6-10-17)23-26-19(27-28(23)14-25-24)13-30-18-11-7-4-8-12-18/h3-12,14,21H,13H2,1-2H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7640628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).