(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C28H22FN5O — CID 146502904

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnn5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C28H22FN5O/c1-16-21-11-10-19-24(18-7-3-4-8-22(18)29)32-27(20-15-31-34-12-6-5-9-23(20)34)33-26(19)28(21,2)13-17(14-30)25(16)35/h3-9,12-13,15-16,21H,10-11H2,1-2H3/t16-,21-,28-/m1/s1
InChIKeySKGGDRXDHQFSQB-MOFFZTGCSA-N
MW463.52 g/mol
LogP5.09
Rot. Bonds2

About (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502904) has the molecular formula C28H22FN5O and a molecular weight of 463.52 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502904
Molecular FormulaC28H22FN5O
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnn5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C28H22FN5O/c1-16-21-11-10-19-24(18-7-3-4-8-22(18)29)32-27(20-15-31-34-12-6-5-9-23(20)34)33-26(19)28(21,2)13-17(14-30)25(16)35/h3-9,12-13,15-16,21H,10-11H2,1-2H3/t16-,21-,28-/m1/s1
InChIKeySKGGDRXDHQFSQB-MOFFZTGCSA-N
XLogP5.09
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-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-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502904) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnn5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is SKGGDRXDHQFSQB-MOFFZTGCSA-N. The full InChI is InChI=1S/C28H22FN5O/c1-16-21-11-10-19-24(18-7-3-4-8-22(18)29)32-27(20-15-31-34-12-6-5-9-23(20)34)33-26(19)28(21,2)13-17(14-30)25(16)35/h3-9,12-13,15-16,21H,10-11H2,1-2H3/t16-,21-,28-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 463.52 g/mol, XLogP of 5.09, 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-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).