1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C28H24F3N5O4 — CID 138516361

IUPAC1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-n2cnc3cc(-c4cccnc4)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1
InChIInChI=1S/C28H24F3N5O4/c29-28(30,31)40-24-6-4-20(15-23(24)34-26(38)27(7-8-27)35-10-12-39-13-11-35)36-17-33-22-14-18(3-5-21(22)25(36)37)19-2-1-9-32-16-19/h1-6,9,14-17H,7-8,10-13H2,(H,34,38)
InChIKeyPVGVPOAGITYGIR-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.15
Rot. Bonds6

About 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 138516361) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID138516361
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-n2cnc3cc(-c4cccnc4)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1
InChIInChI=1S/C28H24F3N5O4/c29-28(30,31)40-24-6-4-20(15-23(24)34-26(38)27(7-8-27)35-10-12-39-13-11-35)36-17-33-22-14-18(3-5-21(22)25(36)37)19-2-1-9-32-16-19/h1-6,9,14-17H,7-8,10-13H2,(H,34,38)
InChIKeyPVGVPOAGITYGIR-UHFFFAOYSA-N
XLogP4.15
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 138516361) is 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(-n2cnc3cc(-c4cccnc4)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1.
What is the InChIKey of 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PVGVPOAGITYGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c29-28(30,31)40-24-6-4-20(15-23(24)34-26(38)27(7-8-27)35-10-12-39-13-11-35)36-17-33-22-14-18(3-5-21(22)25(36)37)19-2-1-9-32-16-19/h1-6,9,14-17H,7-8,10-13H2,(H,34,38).
What are the key properties of 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138516361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).