benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C31H29FN4O5 — CID 90727752

IUPACbenzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1cc2c(Oc3ccc(N)cc3F)ncnc2cc1OCC1=CC2CN(C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C31H29FN4O5/c1-38-28-12-24-26(34-18-35-30(24)41-27-8-7-23(33)11-25(27)32)13-29(28)39-17-20-9-21-14-36(15-22(21)10-20)31(37)40-16-19-5-3-2-4-6-19/h2-9,11-13,18,21-22H,10,14-17,33H2,1H3
InChIKeyBSEQFGIOKVNRBL-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.75
Rot. Bonds8

About benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 90727752) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID90727752
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Namebenzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1cc2c(Oc3ccc(N)cc3F)ncnc2cc1OCC1=CC2CN(C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C31H29FN4O5/c1-38-28-12-24-26(34-18-35-30(24)41-27-8-7-23(33)11-25(27)32)13-29(28)39-17-20-9-21-14-36(15-22(21)10-20)31(37)40-16-19-5-3-2-4-6-19/h2-9,11-13,18,21-22H,10,14-17,33H2,1H3
InChIKeyBSEQFGIOKVNRBL-UHFFFAOYSA-N
XLogP5.75
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
CID 142563771
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
5-fluoro-6-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)oxy-1H-pyrimidin-2-one
CID 97044038
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58738951
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluorophenyl]acetic acid
CID 66907480
benzyl 3-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]azetidine-1-carboxylate
CID 122422260
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide
CID 134566590
cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate
CID 123193584
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
CID 58751816

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 90727752) is benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COc1cc2c(Oc3ccc(N)cc3F)ncnc2cc1OCC1=CC2CN(C(=O)OCc3ccccc3)CC2C1.
What is the InChIKey of benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is BSEQFGIOKVNRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-38-28-12-24-26(34-18-35-30(24)41-27-8-7-23(33)11-25(27)32)13-29(28)39-17-20-9-21-14-36(15-22(21)10-20)31(37)40-16-19-5-3-2-4-6-19/h2-9,11-13,18,21-22H,10,14-17,33H2,1H3.
What are the key properties of benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 556.59 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 90727752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).