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

C29H24FN5O — CID 146502784

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-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(-c4cn(C)c5ncccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H24FN5O/c1-16-22-11-10-20-24(19-7-4-5-9-23(19)30)33-27(21-15-35(3)28-18(21)8-6-12-32-28)34-26(20)29(22,2)13-17(14-31)25(16)36/h4-9,12-13,15-16,22H,10-11H2,1-3H3/t16-,22-,29-/m1/s1
InChIKeyRRNWALFXJFNKRB-VSUWZMIJSA-N
MW477.54 g/mol
LogP5.33
Rot. Bonds2

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502784) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-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-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502784
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-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(-c4cn(C)c5ncccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H24FN5O/c1-16-22-11-10-20-24(19-7-4-5-9-23(19)30)33-27(21-15-35(3)28-18(21)8-6-12-32-28)34-26(20)29(22,2)13-17(14-31)25(16)36/h4-9,12-13,15-16,22H,10-11H2,1-3H3/t16-,22-,29-/m1/s1
InChIKeyRRNWALFXJFNKRB-VSUWZMIJSA-N
XLogP5.33
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-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-(1-methylpyrrolo[2,3-b]pyridin-3-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-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502784) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-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-(1-methylpyrrolo[2,3-b]pyridin-3-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-(1-methylpyrrolo[2,3-b]pyridin-3-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(-c4cn(C)c5ncccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is RRNWALFXJFNKRB-VSUWZMIJSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-16-22-11-10-20-24(19-7-4-5-9-23(19)30)33-27(21-15-35(3)28-18(21)8-6-12-32-28)34-26(20)29(22,2)13-17(14-31)25(16)36/h4-9,12-13,15-16,22H,10-11H2,1-3H3/t16-,22-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 477.54 g/mol, XLogP of 5.33, 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-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).