(4R,7S)-12-(2,6-difluorophenyl)-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

C29H28F2N4O2 — CID 155460229

IUPAC(4R,7S)-12-(2,6-difluorophenyl)-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(F)cccc4F)cc31)OC[C@@H]1CN[C@H](C)CN21
InChIInChI=1S/C29H28F2N4O2/c1-16(2)20-7-4-5-10-23(20)35-24-11-18(26-21(30)8-6-9-22(26)31)12-25-27(24)28(33-29(35)36)34-14-17(3)32-13-19(34)15-37-25/h4-12,16-17,19,32H,13-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyLCDZMYXKQYCLDV-MJGOQNOKSA-N
MW502.57 g/mol
LogP5.01
Rot. Bonds3

About (4R,7S)-12-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 155460229) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4R,7S)-12-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 CID155460229
Molecular FormulaC29H28F2N4O2
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(4R,7S)-12-(2,6-difluorophenyl)-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(F)cccc4F)cc31)OC[C@@H]1CN[C@H](C)CN21
InChIInChI=1S/C29H28F2N4O2/c1-16(2)20-7-4-5-10-23(20)35-24-11-18(26-21(30)8-6-9-22(26)31)12-25-27(24)28(33-29(35)36)34-14-17(3)32-13-19(34)15-37-25/h4-12,16-17,19,32H,13-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyLCDZMYXKQYCLDV-MJGOQNOKSA-N
XLogP5.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,7S)-12-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 155460229) is (4R,7S)-12-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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(F)cccc4F)cc31)OC[C@@H]1CN[C@H](C)CN21.
What is the InChIKey of (4R,7S)-12-(2,6-difluorophenyl)-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 LCDZMYXKQYCLDV-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-16(2)20-7-4-5-10-23(20)35-24-11-18(26-21(30)8-6-9-22(26)31)12-25-27(24)28(33-29(35)36)34-14-17(3)32-13-19(34)15-37-25/h4-12,16-17,19,32H,13-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (4R,7S)-12-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 502.57 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-12-(2,6-difluorophenyl)-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 155460229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).