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

C21H19FN4O2 — CID 135131955

IUPAC(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccnc(F)c2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C21H19FN4O2/c1-11-15-5-4-14-18(21(15,2)9-13(10-23)17(11)27)25-19(26-20(14)28-3)12-6-7-24-16(22)8-12/h6-9,11,15H,4-5H2,1-3H3/t11-,15-,21-/m1/s1
InChIKeyJHXJZQBJHGWBFG-GKABBXAVSA-N
MW378.41 g/mol
LogP3.18
Rot. Bonds2

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

(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131955) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131955
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccnc(F)c2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C21H19FN4O2/c1-11-15-5-4-14-18(21(15,2)9-13(10-23)17(11)27)25-19(26-20(14)28-3)12-6-7-24-16(22)8-12/h6-9,11,15H,4-5H2,1-3H3/t11-,15-,21-/m1/s1
InChIKeyJHXJZQBJHGWBFG-GKABBXAVSA-N
XLogP3.18
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131955) is (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1nc(-c2ccnc(F)c2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is JHXJZQBJHGWBFG-GKABBXAVSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-11-15-5-4-14-18(21(15,2)9-13(10-23)17(11)27)25-19(26-20(14)28-3)12-6-7-24-16(22)8-12/h6-9,11,15H,4-5H2,1-3H3/t11-,15-,21-/m1/s1.
What are the key properties of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 378.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).