[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C20H20FN5O2 — CID 138008127

IUPAC[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CC[C@@H](Nc2ncnc3ccc(F)cc23)C1
InChIInChI=1S/C20H20FN5O2/c21-12-5-6-16-15(9-12)19(23-11-22-16)24-13-7-8-26(10-13)20(27)18-14-3-1-2-4-17(14)25-28-18/h5-6,9,11,13H,1-4,7-8,10H2,(H,22,23,24)/t13-/m1/s1
InChIKeyQJFWKUBWLGKLKK-CYBMUJFWSA-N
MW381.41 g/mol
LogP2.96
Rot. Bonds3

About [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 138008127) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
PubChem CID138008127
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CC[C@@H](Nc2ncnc3ccc(F)cc23)C1
InChIInChI=1S/C20H20FN5O2/c21-12-5-6-16-15(9-12)19(23-11-22-16)24-13-7-8-26(10-13)20(27)18-14-3-1-2-4-17(14)25-28-18/h5-6,9,11,13H,1-4,7-8,10H2,(H,22,23,24)/t13-/m1/s1
InChIKeyQJFWKUBWLGKLKK-CYBMUJFWSA-N
XLogP2.96
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126887559
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451015
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598
[(3R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95111508
[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126428959
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111503
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95111509
2-[(6-fluoroquinazolin-4-yl)amino]cyclohexane-1-carboxamide
CID 133428030
6-fluoro-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]quinazolin-4-amine
CID 136539907
6-fluoro-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]quinazolin-4-amine
CID 171359747

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 138008127) is [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is O=C(c1onc2c1CCCC2)N1CC[C@@H](Nc2ncnc3ccc(F)cc23)C1.
What is the InChIKey of [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The InChIKey is QJFWKUBWLGKLKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-12-5-6-16-15(9-12)19(23-11-22-16)24-13-7-8-26(10-13)20(27)18-14-3-1-2-4-17(14)25-28-18/h5-6,9,11,13H,1-4,7-8,10H2,(H,22,23,24)/t13-/m1/s1.
What are the key properties of [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 381.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 138008127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).