2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone

C30H32F3N5O4 — CID 66763248

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(C(=O)CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C30H32F3N5O4/c1-18-11-20-22(36-18)3-4-24(28(20)31)42-29-21-12-25(40-2)26(13-23(21)34-17-35-29)41-15-19-5-8-38(9-6-19)27(39)14-37-10-7-30(32,33)16-37/h3-4,11-13,17,19,36H,5-10,14-16H2,1-2H3
InChIKeyDNHLXSCMUTWRRQ-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.32
Rot. Bonds8

About 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone

2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 66763248) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID66763248
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(C(=O)CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C30H32F3N5O4/c1-18-11-20-22(36-18)3-4-24(28(20)31)42-29-21-12-25(40-2)26(13-23(21)34-17-35-29)41-15-19-5-8-38(9-6-19)27(39)14-37-10-7-30(32,33)16-37/h3-4,11-13,17,19,36H,5-10,14-16H2,1-2H3
InChIKeyDNHLXSCMUTWRRQ-UHFFFAOYSA-N
XLogP5.32
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone (CID 66763248) is 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(C(=O)CN2CCC(F)(F)C2)CC1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is DNHLXSCMUTWRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-18-11-20-22(36-18)3-4-24(28(20)31)42-29-21-12-25(40-2)26(13-23(21)34-17-35-29)41-15-19-5-8-38(9-6-19)27(39)14-37-10-7-30(32,33)16-37/h3-4,11-13,17,19,36H,5-10,14-16H2,1-2H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 583.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66763248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).