1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one

C26H24ClN5O2 — CID 155524545

IUPAC1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OCC[C@@H]2C1
InChIInChI=1S/C26H24ClN5O2/c1-3-24(33)31-7-8-32-16(14-31)6-9-34-23-13-28-22-11-17(20(27)10-18(22)26(23)32)25-15(2)4-5-21-19(25)12-29-30-21/h3-5,10-13,16H,1,6-9,14H2,2H3,(H,29,30)/t16-/m1/s1
InChIKeySAJURXLPLIIFPC-MRXNPFEDSA-N
MW473.96 g/mol
LogP4.73
Rot. Bonds2

About 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one

1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one (PubChem CID 155524545) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one
PubChem CID155524545
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OCC[C@@H]2C1
InChIInChI=1S/C26H24ClN5O2/c1-3-24(33)31-7-8-32-16(14-31)6-9-34-23-13-28-22-11-17(20(27)10-18(22)26(23)32)25-15(2)4-5-21-19(25)12-29-30-21/h3-5,10-13,16H,1,6-9,14H2,2H3,(H,29,30)/t16-/m1/s1
InChIKeySAJURXLPLIIFPC-MRXNPFEDSA-N
XLogP4.73
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one (CID 155524545) is 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OCC[C@@H]2C1.
What is the InChIKey of 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one?
The InChIKey is SAJURXLPLIIFPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-3-24(33)31-7-8-32-16(14-31)6-9-34-23-13-28-22-11-17(20(27)10-18(22)26(23)32)25-15(2)4-5-21-19(25)12-29-30-21/h3-5,10-13,16H,1,6-9,14H2,2H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one?
1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 473.96 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 155524545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).