(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C25H25FN4O2 — CID 135132120

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C25H25FN4O2/c1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)28-24(30-9-11-32-12-10-30)29-23(18)25(19,2)13-16(14-27)22(15)31/h3-6,13,15,19H,7-12H2,1-2H3/t15-,19-,25-/m1/s1
InChIKeyUPNGVHVWXSPSGY-MJECEPGDSA-N
MW432.50 g/mol
LogP3.61
Rot. Bonds2

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135132120) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135132120
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C25H25FN4O2/c1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)28-24(30-9-11-32-12-10-30)29-23(18)25(19,2)13-16(14-27)22(15)31/h3-6,13,15,19H,7-12H2,1-2H3/t15-,19-,25-/m1/s1
InChIKeyUPNGVHVWXSPSGY-MJECEPGDSA-N
XLogP3.61
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135132120) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is UPNGVHVWXSPSGY-MJECEPGDSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)28-24(30-9-11-32-12-10-30)29-23(18)25(19,2)13-16(14-27)22(15)31/h3-6,13,15,19H,7-12H2,1-2H3/t15-,19-,25-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 432.50 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).