(7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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

C27H23ClFN7O3 — CID 164839664

IUPAC(7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C27H23ClFN7O3/c1-4-19(37)34-9-10-35-16(11-34)12-39-24-20-25(35)33-27(38)36(23-14(2)30-13-31-15(23)3)26(20)32-22(21(24)28)17-7-5-6-8-18(17)29/h4-8,13,16H,1,9-12H2,2-3H3/t16-/m1/s1
InChIKeyZIJWRGWZNBFLQH-MRXNPFEDSA-N
MW547.98 g/mol
LogP3.24
Rot. Bonds3

About (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839664) has the molecular formula C27H23ClFN7O3 and a molecular weight of 547.98 g/mol. Its IUPAC name is (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 CID164839664
Molecular FormulaC27H23ClFN7O3
Molecular Weight547.98 g/mol
Exact Mass547.15
IUPAC Name(7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C27H23ClFN7O3/c1-4-19(37)34-9-10-35-16(11-34)12-39-24-20-25(35)33-27(38)36(23-14(2)30-13-31-15(23)3)26(20)32-22(21(24)28)17-7-5-6-8-18(17)29/h4-8,13,16H,1,9-12H2,2-3H3/t16-/m1/s1
InChIKeyZIJWRGWZNBFLQH-MRXNPFEDSA-N
XLogP3.24
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.98
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 with MolForge

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Related Compounds

Calderasib
CID 156295589
19-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-11-oxa-1,4,6,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 156295430
20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10,10,17-trifluoro-3-propan-2-yl-8,12-dioxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 156295446
19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-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-24-one
CID 164615795
20-chloro-10,10,17-trifluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164613004
18-chloro-21-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaen-23-one
CID 156295569
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)pyrido[3,2-d]pyrimidin-6-yl]-N-methylprop-2-enamide
CID 44564024
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(3-fluoro-2-methoxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido [2,3-d]pyrimidin-2-one
CID 153292810
US20240043448, Example 83
CID 156295433
US20240043448, Example 70
CID 156295457
US20240043448, Example 63
CID 156295462
US20240043448, Example 82
CID 156295476

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839664) is (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.
What is the InChIKey of (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 ZIJWRGWZNBFLQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23ClFN7O3/c1-4-19(37)34-9-10-35-16(11-34)12-39-24-20-25(35)33-27(38)36(23-14(2)30-13-31-15(23)3)26(20)32-22(21(24)28)17-7-5-6-8-18(17)29/h4-8,13,16H,1,9-12H2,2-3H3/t16-/m1/s1.
What are the key properties of (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 547.98 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-chloro-15-(4,6-dimethylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).