(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

C29H27ClFN7O3 — CID 155260957

IUPAC(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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C29H27ClFN7O3/c1-5-20(39)36-10-11-37-17(12-36)13-41-26-21-27(37)35-29(40)38(25-16(4)32-14-33-23(25)15(2)3)28(21)34-24(22(26)30)18-8-6-7-9-19(18)31/h5-9,14-15,17H,1,10-13H2,2-4H3/t17-/m1/s1
InChIKeyDDTUOBPSRIDZPE-QGZVFWFLSA-N
MW576.03 g/mol
LogP4.06
Rot. Bonds4

About (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

(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 (PubChem CID 155260957) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155260957
Molecular FormulaC29H27ClFN7O3
Molecular Weight576.03 g/mol
Exact Mass575.18
IUPAC Name(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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C29H27ClFN7O3/c1-5-20(39)36-10-11-37-17(12-36)13-41-26-21-27(37)35-29(40)38(25-16(4)32-14-33-23(25)15(2)3)28(21)34-24(22(26)30)18-8-6-7-9-19(18)31/h5-9,14-15,17H,1,10-13H2,2-4H3/t17-/m1/s1
InChIKeyDDTUOBPSRIDZPE-QGZVFWFLSA-N
XLogP4.06
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.03
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is DDTUOBPSRIDZPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClFN7O3/c1-5-20(39)36-10-11-37-17(12-36)13-41-26-21-27(37)35-29(40)38(25-16(4)32-14-33-23(25)15(2)3)28(21)34-24(22(26)30)18-8-6-7-9-19(18)31/h5-9,14-15,17H,1,10-13H2,2-4H3/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.03 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155260957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).