tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate

C27H30FN5O4 — CID 138721050

IUPACtert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
SMILESCc1nc2c3c(cnc2c(C)c1-c1c(O)cccc1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN31
InChIInChI=1S/C27H30FN5O4/c1-14-20(21-16(28)8-7-9-19(21)34)15(2)30-23-22(14)29-12-17-24(23)33-11-10-32(26(36)37-27(3,4)5)13-18(33)25(35)31(17)6/h7-9,12,18,34H,10-11,13H2,1-6H3/t18-/m1/s1
InChIKeyRWQVGYBDDLVKDV-GOSISDBHSA-N
MW507.57 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate

tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate (PubChem CID 138721050) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
PubChem CID138721050
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Nametert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate
SMILESCc1nc2c3c(cnc2c(C)c1-c1c(O)cccc1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN31
InChIInChI=1S/C27H30FN5O4/c1-14-20(21-16(28)8-7-9-19(21)34)15(2)30-23-22(14)29-12-17-24(23)33-11-10-32(26(36)37-27(3,4)5)13-18(33)25(35)31(17)6/h7-9,12,18,34H,10-11,13H2,1-6H3/t18-/m1/s1
InChIKeyRWQVGYBDDLVKDV-GOSISDBHSA-N
XLogP4.16
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate with MolForge

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Related Compounds

(7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylic acid
CID 138678790
tert-butyl (7R)-15-bromo-14-chloro-16-fluoro-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138720971
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-(2-methylprop-2-enoyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 166148648
(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678771
tert-butyl (7S)-15-chloro-14-fluoro-8-oxo-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 170562923
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167137013
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-[2-fluoro-6-(7-oxoheptoxy)phenyl]-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166564759
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl (3S)-4-[1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088583
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate (CID 138721050) is tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate is Cc1nc2c3c(cnc2c(C)c1-c1c(O)cccc1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN31.
What is the InChIKey of tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
The InChIKey is RWQVGYBDDLVKDV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-14-20(21-16(28)8-7-9-19(21)34)15(2)30-23-22(14)29-12-17-24(23)33-11-10-32(26(36)37-27(3,4)5)13-18(33)25(35)31(17)6/h7-9,12,18,34H,10-11,13H2,1-6H3/t18-/m1/s1.
What are the key properties of tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate?
tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-15-(2-fluoro-6-hydroxyphenyl)-9,14,16-trimethyl-8-oxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaene-5-carboxylate is sourced from PubChem (CID 138721050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).