tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C37H39FN6O7 — CID 155755706

IUPACtert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H39FN6O7/c1-36(2,3)51-35(48)44-17-5-6-25(44)20-39-31(45)28-18-27-29(19-30(28)49-4)40-21-41-32(27)50-26-13-11-24(12-14-26)43-34(47)37(15-16-37)33(46)42-23-9-7-22(38)8-10-23/h7-14,18-19,21,25H,5-6,15-17,20H2,1-4H3,(H,39,45)(H,42,46)(H,43,47)/t25-/m0/s1
InChIKeyJTNXTIPDQKHRDT-VWLOTQADSA-N
MW698.75 g/mol
LogP6.06
Rot. Bonds10

About tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 155755706) has the molecular formula C37H39FN6O7 and a molecular weight of 698.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID155755706
Molecular FormulaC37H39FN6O7
Molecular Weight698.75 g/mol
Exact Mass698.29
IUPAC Nametert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H39FN6O7/c1-36(2,3)51-35(48)44-17-5-6-25(44)20-39-31(45)28-18-27-29(19-30(28)49-4)40-21-41-32(27)50-26-13-11-24(12-14-26)43-34(47)37(15-16-37)33(46)42-23-9-7-22(38)8-10-23/h7-14,18-19,21,25H,5-6,15-17,20H2,1-4H3,(H,39,45)(H,42,46)(H,43,47)/t25-/m0/s1
InChIKeyJTNXTIPDQKHRDT-VWLOTQADSA-N
XLogP6.06
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 155755706) is tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JTNXTIPDQKHRDT-VWLOTQADSA-N. The full InChI is InChI=1S/C37H39FN6O7/c1-36(2,3)51-35(48)44-17-5-6-25(44)20-39-31(45)28-18-27-29(19-30(28)49-4)40-21-41-32(27)50-26-13-11-24(12-14-26)43-34(47)37(15-16-37)33(46)42-23-9-7-22(38)8-10-23/h7-14,18-19,21,25H,5-6,15-17,20H2,1-4H3,(H,39,45)(H,42,46)(H,43,47)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 698.75 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinazoline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155755706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).