(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C28H26F3N5O3 — CID 167226901

IUPAC(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)ccc(F)c4F)cc31)OC[C@H]1CNCCN21
InChIInChI=1S/C28H26F3N5O3/c1-13(2)24-25(14(3)6-7-33-24)36-18-10-16(20-19(37)5-4-17(29)23(20)31)22(30)26-21(18)27(34-28(36)38)35-9-8-32-11-15(35)12-39-26/h4-7,10,13,15,32,37H,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyXXEDREDJFZAIHB-OAHLLOKOSA-N
MW537.54 g/mol
LogP4.17
Rot. Bonds3

About (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 167226901) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 CID167226901
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)ccc(F)c4F)cc31)OC[C@H]1CNCCN21
InChIInChI=1S/C28H26F3N5O3/c1-13(2)24-25(14(3)6-7-33-24)36-18-10-16(20-19(37)5-4-17(29)23(20)31)22(30)26-21(18)27(34-28(36)38)35-9-8-32-11-15(35)12-39-26/h4-7,10,13,15,32,37H,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyXXEDREDJFZAIHB-OAHLLOKOSA-N
XLogP4.17
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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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Related Compounds

12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 165159447
12-(2-chloro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 165159524
tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 165159075
(7R)-11-fluoro-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 165159211
12-(2-chloro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167581452
(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167585434
(7R)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 164840078
(7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 167636100
11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165158591
11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167616726
(7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839866
11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 165159878

Frequently Asked Questions

What is the IUPAC name of (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 167226901) is (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)ccc(F)c4F)cc31)OC[C@H]1CNCCN21.
What is the InChIKey of (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 XXEDREDJFZAIHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-13(2)24-25(14(3)6-7-33-24)36-18-10-16(20-19(37)5-4-17(29)23(20)31)22(30)26-21(18)27(34-28(36)38)35-9-8-32-11-15(35)12-39-26/h4-7,10,13,15,32,37H,8-9,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 537.54 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 167226901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).