tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

C32H35F2N7O6 — CID 164839982

IUPACtert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
SMILESCOc1nc(C)c(-n2c(=O)nc3c4c(c(F)c(-c5c(O)cccc5F)nc42)OC[C@H]2CN(C(=O)OC(C)(C)C)CCN32)c(C(C)C)n1
InChIInChI=1S/C32H35F2N7O6/c1-15(2)23-25(16(3)35-29(37-23)45-7)41-28-21-26(22(34)24(36-28)20-18(33)9-8-10-19(20)42)46-14-17-13-39(31(44)47-32(4,5)6)11-12-40(17)27(21)38-30(41)43/h8-10,15,17,42H,11-14H2,1-7H3/t17-/m1/s1
InChIKeyUOQMKKSHMXKOLM-QGZVFWFLSA-N
MW651.67 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (PubChem CID 164839982) has the molecular formula C32H35F2N7O6 and a molecular weight of 651.67 g/mol. Its IUPAC name is tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
PubChem CID164839982
Molecular FormulaC32H35F2N7O6
Molecular Weight651.67 g/mol
Exact Mass651.26
IUPAC Nametert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
SMILESCOc1nc(C)c(-n2c(=O)nc3c4c(c(F)c(-c5c(O)cccc5F)nc42)OC[C@H]2CN(C(=O)OC(C)(C)C)CCN32)c(C(C)C)n1
InChIInChI=1S/C32H35F2N7O6/c1-15(2)23-25(16(3)35-29(37-23)45-7)41-28-21-26(22(34)24(36-28)20-18(33)9-8-10-19(20)42)46-14-17-13-39(31(44)47-32(4,5)6)11-12-40(17)27(21)38-30(41)43/h8-10,15,17,42H,11-14H2,1-7H3/t17-/m1/s1
InChIKeyUOQMKKSHMXKOLM-QGZVFWFLSA-N
XLogP4.48
TPSA145.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (7R)-12-chloro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 164839764
tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;tris((7R)-11-fluoro-12-(2-fluoro-6-methoxyphenyl)-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);(2-fluoro-6-hydroxyphenyl)boronic acid
CID 167580591
(7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-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 164840068
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 167573873
tert-butyl (3S,7R)-11-fluoro-12-(2-fluoro-6-methylphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(3S,7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167639973
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-[2-methyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-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 164839945
tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-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;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167621435
(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 167705625
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
tert-butyl (7R)-11-chloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839885
tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839760
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-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 164840004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (CID 164839982) is tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is COc1nc(C)c(-n2c(=O)nc3c4c(c(F)c(-c5c(O)cccc5F)nc42)OC[C@H]2CN(C(=O)OC(C)(C)C)CCN32)c(C(C)C)n1.
What is the InChIKey of tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The InChIKey is UOQMKKSHMXKOLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H35F2N7O6/c1-15(2)23-25(16(3)35-29(37-23)45-7)41-28-21-26(22(34)24(36-28)20-18(33)9-8-10-19(20)42)46-14-17-13-39(31(44)47-32(4,5)6)11-12-40(17)27(21)38-30(41)43/h8-10,15,17,42H,11-14H2,1-7H3/t17-/m1/s1.
What are the key properties of tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate has a molecular weight of 651.67 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is sourced from PubChem (CID 164839982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).