1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C27H29FN4O4 — CID 10128176

IUPAC1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OC[C@H]1CCCN1C(=O)C(C)C
InChIInChI=1S/C27H29FN4O4/c1-15(2)27(33)32-9-5-6-17(32)13-35-24-12-21-19(11-23(24)34-4)26(30-14-29-21)36-22-8-7-20-18(25(22)28)10-16(3)31-20/h7-8,10-12,14-15,17,31H,5-6,9,13H2,1-4H3/t17-/m1/s1
InChIKeyANQPIXCSCFVEHS-QGZVFWFLSA-N
MW492.55 g/mol
LogP5.39
Rot. Bonds7

About 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 10128176) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID10128176
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OC[C@H]1CCCN1C(=O)C(C)C
InChIInChI=1S/C27H29FN4O4/c1-15(2)27(33)32-9-5-6-17(32)13-35-24-12-21-19(11-23(24)34-4)26(30-14-29-21)36-22-8-7-20-18(25(22)28)10-16(3)31-20/h7-8,10-12,14-15,17,31H,5-6,9,13H2,1-4H3/t17-/m1/s1
InChIKeyANQPIXCSCFVEHS-QGZVFWFLSA-N
XLogP5.39
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 10128176) is 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OC[C@H]1CCCN1C(=O)C(C)C.
What is the InChIKey of 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ANQPIXCSCFVEHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-15(2)27(33)32-9-5-6-17(32)13-35-24-12-21-19(11-23(24)34-4)26(30-14-29-21)36-22-8-7-20-18(25(22)28)10-16(3)31-20/h7-8,10-12,14-15,17,31H,5-6,9,13H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 492.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10128176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).