7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline

C43H33FN4O — CID 175945218

IUPAC7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline
SMILESCc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1ccc2cncnc2c1O[C@@H](C)c1ccccc1
InChIInChI=1S/C43H33FN4O/c1-29-38(44)25-39-37(40(29)36-24-23-32-26-45-28-46-41(32)42(36)49-30(2)31-15-7-3-8-16-31)27-48(47-39)43(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-28,30H,1-2H3/t30-/m0/s1
InChIKeyLMQGYLSCOOLXBS-PMERELPUSA-N
MW640.76 g/mol
LogP10.07
Rot. Bonds8

About 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline

7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline (PubChem CID 175945218) has the molecular formula C43H33FN4O and a molecular weight of 640.76 g/mol. Its IUPAC name is 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline.

Molecular Properties

Compound Name7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline
PubChem CID175945218
Molecular FormulaC43H33FN4O
Molecular Weight640.76 g/mol
Exact Mass640.26
IUPAC Name7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline
SMILESCc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1ccc2cncnc2c1O[C@@H](C)c1ccccc1
InChIInChI=1S/C43H33FN4O/c1-29-38(44)25-39-37(40(29)36-24-23-32-26-45-28-46-41(32)42(36)49-30(2)31-15-7-3-8-16-31)27-48(47-39)43(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-28,30H,1-2H3/t30-/m0/s1
InChIKeyLMQGYLSCOOLXBS-PMERELPUSA-N
XLogP10.07
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline?
The IUPAC name of 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline (CID 175945218) is 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline.
What is the SMILES notation for 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline?
The canonical SMILES for 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline is Cc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1ccc2cncnc2c1O[C@@H](C)c1ccccc1.
What is the InChIKey of 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline?
The InChIKey is LMQGYLSCOOLXBS-PMERELPUSA-N. The full InChI is InChI=1S/C43H33FN4O/c1-29-38(44)25-39-37(40(29)36-24-23-32-26-45-28-46-41(32)42(36)49-30(2)31-15-7-3-8-16-31)27-48(47-39)43(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-28,30H,1-2H3/t30-/m0/s1.
What are the key properties of 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline?
7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline has a molecular weight of 640.76 g/mol, XLogP of 10.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(1S)-1-phenylethoxy]quinazoline is sourced from PubChem (CID 175945218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).