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

C33H33ClFN7O4 — CID 164839801

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3nc(=O)n(-c4c(C5CC5)ncnc4C4CC4)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C33H33ClFN7O4/c1-33(2,3)46-32(44)40-12-13-41-19(14-40)15-45-28-22-29(41)39-31(43)42(27-24(17-8-9-17)36-16-37-25(27)18-10-11-18)30(22)38-26(23(28)34)20-6-4-5-7-21(20)35/h4-7,16-19H,8-15H2,1-3H3/t19-/m1/s1
InChIKeyWRAQLPJVDADHRO-LJQANCHMSA-N
MW646.12 g/mol
LogP5.60
Rot. Bonds4

About 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

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 (PubChem CID 164839801) has the molecular formula C33H33ClFN7O4 and a molecular weight of 646.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164839801
Molecular FormulaC33H33ClFN7O4
Molecular Weight646.12 g/mol
Exact Mass645.23
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2c3nc(=O)n(-c4c(C5CC5)ncnc4C4CC4)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C33H33ClFN7O4/c1-33(2,3)46-32(44)40-12-13-41-19(14-40)15-45-28-22-29(41)39-31(43)42(27-24(17-8-9-17)36-16-37-25(27)18-10-11-18)30(22)38-26(23(28)34)20-6-4-5-7-21(20)35/h4-7,16-19H,8-15H2,1-3H3/t19-/m1/s1
InChIKeyWRAQLPJVDADHRO-LJQANCHMSA-N
XLogP5.60
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

US20240043448, Example 70
CID 156295457
6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235351
6-chloro-7-(2-fluorophenyl)-1-(4-methoxy-6-propylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235354
tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254423
tert-butyl (2R,5S)-4-[1-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-propan-2-ylpyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292665
(7R)-11-chloro-12-(2-fluorophenyl)-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 155260957
1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one
CID 155261005
(2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 156295564
tert-butyl (2R,5S)-4-(6-chloro-16,19-difluoro-24-oxo-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 156323422
tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156678331
tert-butyl (2R,5S)-4-[1-[5-chloro-4-(2-hydroxyethoxy)-2-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156678375
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2c3nc(=O)n(-c4c(C5CC5)ncnc4C4CC4)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is WRAQLPJVDADHRO-LJQANCHMSA-N. The full InChI is InChI=1S/C33H33ClFN7O4/c1-33(2,3)46-32(44)40-12-13-41-19(14-40)15-45-28-22-29(41)39-31(43)42(27-24(17-8-9-17)36-16-37-25(27)18-10-11-18)30(22)38-26(23(28)34)20-6-4-5-7-21(20)35/h4-7,16-19H,8-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 646.12 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164839801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).