7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one

C40H35F3N6O2 — CID 167203416

IUPAC7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one
SMILESO=c1nc(NCC(F)(F)F)c2ccc(C3CC3)cc2n1-c1ccc(C2CCN(c3nc(=O)n(-c4ccccc4)c4cc(C5CC5)ccc34)C2)cc1
InChIInChI=1S/C40H35F3N6O2/c41-40(42,43)23-44-36-32-16-12-27(24-6-7-24)20-34(32)49(38(50)45-36)31-14-10-26(11-15-31)29-18-19-47(22-29)37-33-17-13-28(25-8-9-25)21-35(33)48(39(51)46-37)30-4-2-1-3-5-30/h1-5,10-17,20-21,24-25,29H,6-9,18-19,22-23H2,(H,44,45,50)
InChIKeyKITMGMQNRGHISW-UHFFFAOYSA-N
MW688.75 g/mol
LogP7.81
Rot. Bonds8

About 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one

7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one (PubChem CID 167203416) has the molecular formula C40H35F3N6O2 and a molecular weight of 688.75 g/mol. Its IUPAC name is 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one.

Molecular Properties

Compound Name7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one
PubChem CID167203416
Molecular FormulaC40H35F3N6O2
Molecular Weight688.75 g/mol
Exact Mass688.28
IUPAC Name7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one
SMILESO=c1nc(NCC(F)(F)F)c2ccc(C3CC3)cc2n1-c1ccc(C2CCN(c3nc(=O)n(-c4ccccc4)c4cc(C5CC5)ccc34)C2)cc1
InChIInChI=1S/C40H35F3N6O2/c41-40(42,43)23-44-36-32-16-12-27(24-6-7-24)20-34(32)49(38(50)45-36)31-14-10-26(11-15-31)29-18-19-47(22-29)37-33-17-13-28(25-8-9-25)21-35(33)48(39(51)46-37)30-4-2-1-3-5-30/h1-5,10-17,20-21,24-25,29H,6-9,18-19,22-23H2,(H,44,45,50)
InChIKeyKITMGMQNRGHISW-UHFFFAOYSA-N
XLogP7.81
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one?
The IUPAC name of 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one (CID 167203416) is 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one.
What is the SMILES notation for 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one?
The canonical SMILES for 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one is O=c1nc(NCC(F)(F)F)c2ccc(C3CC3)cc2n1-c1ccc(C2CCN(c3nc(=O)n(-c4ccccc4)c4cc(C5CC5)ccc34)C2)cc1.
What is the InChIKey of 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one?
The InChIKey is KITMGMQNRGHISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N6O2/c41-40(42,43)23-44-36-32-16-12-27(24-6-7-24)20-34(32)49(38(50)45-36)31-14-10-26(11-15-31)29-18-19-47(22-29)37-33-17-13-28(25-8-9-25)21-35(33)48(39(51)46-37)30-4-2-1-3-5-30/h1-5,10-17,20-21,24-25,29H,6-9,18-19,22-23H2,(H,44,45,50).
What are the key properties of 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one?
7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one has a molecular weight of 688.75 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one is sourced from PubChem (CID 167203416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).