tert-butyl (7R)-12-chloro-11-fluoro-15-(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

C25H29ClFN7O4 — CID 164839758

IUPACtert-butyl (7R)-12-chloro-11-fluoro-15-(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
SMILESCc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C25H29ClFN7O4/c1-12(2)17-18(13(3)28-11-29-17)34-22-15-19(16(27)20(26)30-22)37-10-14-9-32(24(36)38-25(4,5)6)7-8-33(14)21(15)31-23(34)35/h11-12,14H,7-10H2,1-6H3/t14-/m1/s1
InChIKeyPRRIMFOOABPIGW-CQSZACIVSA-N
MW546.00 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl (7R)-12-chloro-11-fluoro-15-(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)-12-chloro-11-fluoro-15-(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 164839758) has the molecular formula C25H29ClFN7O4 and a molecular weight of 546.00 g/mol. Its IUPAC name is tert-butyl (7R)-12-chloro-11-fluoro-15-(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)-12-chloro-11-fluoro-15-(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 CID164839758
Molecular FormulaC25H29ClFN7O4
Molecular Weight546.00 g/mol
Exact Mass545.20
IUPAC Nametert-butyl (7R)-12-chloro-11-fluoro-15-(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
SMILESCc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C25H29ClFN7O4/c1-12(2)17-18(13(3)28-11-29-17)34-22-15-19(16(27)20(26)30-22)37-10-14-9-32(24(36)38-25(4,5)6)7-8-33(14)21(15)31-23(34)35/h11-12,14H,7-10H2,1-6H3/t14-/m1/s1
InChIKeyPRRIMFOOABPIGW-CQSZACIVSA-N
XLogP3.61
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-4-[7-chloro-6-fluoro-2-oxo-1-(2-propan-2-yl-4-propoxy-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 160927907
tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 161263444
tert-butyl (7R)-12-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-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 164839714
tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-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 164839774
tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 164839789
tert-butyl (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839801
tert-butyl (7R)-12-chloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-11-fluoro-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 164839845
tert-butyl (7R)-11-chloro-12-(2-fluorophenyl)-15-(4-methoxy-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 164839873
tert-butyl (7R)-12-chloro-11-fluoro-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 164839883
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-(2,3-difluorophenyl)-15-(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 164839986
tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 164840002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-12-chloro-11-fluoro-15-(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)-12-chloro-11-fluoro-15-(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 164839758) is tert-butyl (7R)-12-chloro-11-fluoro-15-(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)-12-chloro-11-fluoro-15-(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)-12-chloro-11-fluoro-15-(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 Cc1ncnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (7R)-12-chloro-11-fluoro-15-(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 PRRIMFOOABPIGW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29ClFN7O4/c1-12(2)17-18(13(3)28-11-29-17)34-22-15-19(16(27)20(26)30-22)37-10-14-9-32(24(36)38-25(4,5)6)7-8-33(14)21(15)31-23(34)35/h11-12,14H,7-10H2,1-6H3/t14-/m1/s1.
What are the key properties of tert-butyl (7R)-12-chloro-11-fluoro-15-(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)-12-chloro-11-fluoro-15-(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 546.00 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-12-chloro-11-fluoro-15-(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 164839758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).