4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C23H18FN5O2 — CID 142378150

IUPAC4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2CC3)no1
InChIInChI=1S/C23H18FN5O2/c1-11-14-7-8-16-19(15-5-3-4-6-18(15)24)27-22(23-26-12(2)31-29-23)28-20(16)17(14)9-13(10-25)21(11)30/h3-6,9,11,14,17H,7-8H2,1-2H3
InChIKeyDAYXAWHUPDSEEO-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.96
Rot. Bonds2

About 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 142378150) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID142378150
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2CC3)no1
InChIInChI=1S/C23H18FN5O2/c1-11-14-7-8-16-19(15-5-3-4-6-18(15)24)27-22(23-26-12(2)31-29-23)28-20(16)17(14)9-13(10-25)21(11)30/h3-6,9,11,14,17H,7-8H2,1-2H3
InChIKeyDAYXAWHUPDSEEO-UHFFFAOYSA-N
XLogP3.96
TPSA105.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Related Compounds

(6aR,7R,10aS)-2-(4-acetylpiperazin-1-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131890
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132057
(6aR,7R,10aS)-2,4-bis(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131562
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131768
(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378227
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502884
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502911
(6aR,7R,10aS)-2-(1-acetylpiperidin-4-yl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131642
(6aR,7R,10aS)-2-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131706
N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide
CID 135131896
(6aR,7R,10aS)-7,10a-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132079
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-diphenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378092

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 142378150) is 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is Cc1nc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2CC3)no1.
What is the InChIKey of 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is DAYXAWHUPDSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-11-14-7-8-16-19(15-5-3-4-6-18(15)24)27-22(23-26-12(2)31-29-23)28-20(16)17(14)9-13(10-25)21(11)30/h3-6,9,11,14,17H,7-8H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 415.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-7-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).