(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C25H31FN4O — CID 135131859

IUPAC(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)c3nc(N4CCN(C)CC4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C25H31FN4O/c1-16-19-9-8-18-22(17-6-4-5-7-20(17)26)27-24(30-14-12-29(3)13-15-30)28-23(18)25(19,2)11-10-21(16)31/h4-7,16,19H,8-15H2,1-3H3/t16-,19-,25-/m1/s1
InChIKeyCAWKTXQMTFNJOW-DNHRDODTSA-N
MW422.55 g/mol
LogP3.85
Rot. Bonds2

About (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 135131859) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID135131859
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)c3nc(N4CCN(C)CC4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C25H31FN4O/c1-16-19-9-8-18-22(17-6-4-5-7-20(17)26)27-24(30-14-12-29(3)13-15-30)28-23(18)25(19,2)11-10-21(16)31/h4-7,16,19H,8-15H2,1-3H3/t16-,19-,25-/m1/s1
InChIKeyCAWKTXQMTFNJOW-DNHRDODTSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 135131859) is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is C[C@H]1C(=O)CC[C@@]2(C)c3nc(N4CCN(C)CC4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is CAWKTXQMTFNJOW-DNHRDODTSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-16-19-9-8-18-22(17-6-4-5-7-20(17)26)27-24(30-14-12-29(3)13-15-30)28-23(18)25(19,2)11-10-21(16)31/h4-7,16,19H,8-15H2,1-3H3/t16-,19-,25-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 422.55 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 135131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).