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(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C29H29FN4O3 — CID 155460228

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)c1ccccc1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN[C@H](C)CN21
InChIInChI=1S/C29H29FN4O3/c1-16(2)20-7-4-5-9-22(20)34-23-11-18(26-21(30)8-6-10-24(26)35)12-25-27(23)28(32-29(34)36)33-14-17(3)31-13-19(33)15-37-25/h4-12,16-17,19,31,35H,13-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyFSZRDHNVWJHJKU-MJGOQNOKSA-N
MW500.57 g/mol
LogP4.58
Rot. Bonds3

About (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155460228) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID155460228
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)c1ccccc1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN[C@H](C)CN21
InChIInChI=1S/C29H29FN4O3/c1-16(2)20-7-4-5-9-22(20)34-23-11-18(26-21(30)8-6-10-24(26)35)12-25-27(23)28(32-29(34)36)33-14-17(3)31-13-19(33)15-37-25/h4-12,16-17,19,31,35H,13-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyFSZRDHNVWJHJKU-MJGOQNOKSA-N
XLogP4.58
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 155460228) is (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is CC(C)c1ccccc1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN[C@H](C)CN21.
What is the InChIKey of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is FSZRDHNVWJHJKU-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-16(2)20-7-4-5-9-22(20)34-23-11-18(26-21(30)8-6-10-24(26)35)12-25-27(23)28(32-29(34)36)33-14-17(3)31-13-19(33)15-37-25/h4-12,16-17,19,31,35H,13-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 500.57 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155460228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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