2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

C25H29FN4O3 — CID 135771841

IUPAC2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C25H29FN4O3/c1-15-8-9-17-19(12-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-11-10-16(13-30)27-24(32)33-14-25(2,3)4/h5-9,12,16,31H,10-11,13-14H2,1-4H3,(H,27,32)/t16-/m1/s1
InChIKeyYNXNCTFUYSERRR-MRXNPFEDSA-N
MW452.53 g/mol
LogP4.80
Rot. Bonds4

About 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135771841) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID135771841
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C25H29FN4O3/c1-15-8-9-17-19(12-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-11-10-16(13-30)27-24(32)33-14-25(2,3)4/h5-9,12,16,31H,10-11,13-14H2,1-4H3,(H,27,32)/t16-/m1/s1
InChIKeyYNXNCTFUYSERRR-MRXNPFEDSA-N
XLogP4.80
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 135771841) is 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.
What is the InChIKey of 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is YNXNCTFUYSERRR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-15-8-9-17-19(12-15)28-22(21-18(26)6-5-7-20(21)31)29-23(17)30-11-10-16(13-30)27-24(32)33-14-25(2,3)4/h5-9,12,16,31H,10-11,13-14H2,1-4H3,(H,27,32)/t16-/m1/s1.
What are the key properties of 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 452.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135771841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).