N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide

C20H12F2N4O3 — CID 162559205

IUPACN-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide
SMILESCn1c(C2=CC(C(F)F)=C=C=C2)nc2c(NC(=O)c3cocn3)cccc2c1=O
InChIInChI=1S/C20H12F2N4O3/c1-26-18(12-5-2-4-11(8-12)17(21)22)25-16-13(20(26)28)6-3-7-14(16)24-19(27)15-9-29-10-23-15/h3,5-10,17H,1H3,(H,24,27)
InChIKeyMZDLHYWYVXVDHM-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.07
Rot. Bonds4

About N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide

N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide (PubChem CID 162559205) has the molecular formula C20H12F2N4O3 and a molecular weight of 394.34 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide
PubChem CID162559205
Molecular FormulaC20H12F2N4O3
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC NameN-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide
SMILESCn1c(C2=CC(C(F)F)=C=C=C2)nc2c(NC(=O)c3cocn3)cccc2c1=O
InChIInChI=1S/C20H12F2N4O3/c1-26-18(12-5-2-4-11(8-12)17(21)22)25-16-13(20(26)28)6-3-7-14(16)24-19(27)15-9-29-10-23-15/h3,5-10,17H,1H3,(H,24,27)
InChIKeyMZDLHYWYVXVDHM-UHFFFAOYSA-N
XLogP3.07
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide (CID 162559205) is N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide is Cn1c(C2=CC(C(F)F)=C=C=C2)nc2c(NC(=O)c3cocn3)cccc2c1=O.
What is the InChIKey of N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MZDLHYWYVXVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O3/c1-26-18(12-5-2-4-11(8-12)17(21)22)25-16-13(20(26)28)6-3-7-14(16)24-19(27)15-9-29-10-23-15/h3,5-10,17H,1H3,(H,24,27).
What are the key properties of N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide?
N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 394.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(difluoromethyl)cyclohexa-1,3,4,5-tetraen-1-yl]-3-methyl-4-oxoquinazolin-8-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 162559205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).