(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H19FN4O — CID 2033781

IUPAC(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1[C@@H]1C=C2Nc3ncnn3[C@H](c3ccccc3F)[C@H]2C(=O)C1
InChIInChI=1S/C22H19FN4O/c1-13-6-2-3-7-15(13)14-10-18-20(19(28)11-14)21(16-8-4-5-9-17(16)23)27-22(26-18)24-12-25-27/h2-10,12,14,20-21H,11H2,1H3,(H,24,25,26)/t14-,20-,21-/m1/s1
InChIKeyBPQVTMHTKVZNMT-XMDBHEJHSA-N
MW374.42 g/mol
LogP4.00
Rot. Bonds2

About (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2033781) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2033781
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1[C@@H]1C=C2Nc3ncnn3[C@H](c3ccccc3F)[C@H]2C(=O)C1
InChIInChI=1S/C22H19FN4O/c1-13-6-2-3-7-15(13)14-10-18-20(19(28)11-14)21(16-8-4-5-9-17(16)23)27-22(26-18)24-12-25-27/h2-10,12,14,20-21H,11H2,1H3,(H,24,25,26)/t14-,20-,21-/m1/s1
InChIKeyBPQVTMHTKVZNMT-XMDBHEJHSA-N
XLogP4.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,8aS,9R)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038049
(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038045
(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033706
(7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136918178
(6R,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135590823
(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029973
(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881689
(6S,9S)-6-(4-fluorophenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772359
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(6S,9R)-9-(4-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772299
9-(4-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4527911
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891

Frequently Asked Questions

What is the IUPAC name of (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2033781) is (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1[C@@H]1C=C2Nc3ncnn3[C@H](c3ccccc3F)[C@H]2C(=O)C1.
What is the InChIKey of (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BPQVTMHTKVZNMT-XMDBHEJHSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-13-6-2-3-7-15(13)14-10-18-20(19(28)11-14)21(16-8-4-5-9-17(16)23)27-22(26-18)24-12-25-27/h2-10,12,14,20-21H,11H2,1H3,(H,24,25,26)/t14-,20-,21-/m1/s1.
What are the key properties of (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 374.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2033781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).