2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C28H23FN4O — CID 142378320

IUPAC2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CCC12
InChIInChI=1S/C28H23FN4O/c1-15-19-8-9-21-25(20-4-2-3-5-23(20)29)32-28(17-10-11-31-24(13-17)16-6-7-16)33-26(21)22(19)12-18(14-30)27(15)34/h2-5,10-13,15-16,19,22H,6-9H2,1H3
InChIKeyDKVVLFQUXAYAGX-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.54
Rot. Bonds3

About 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 142378320) has the molecular formula C28H23FN4O and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID142378320
Molecular FormulaC28H23FN4O
Molecular Weight450.52 g/mol
Exact Mass450.19
IUPAC Name2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CCC12
InChIInChI=1S/C28H23FN4O/c1-15-19-8-9-21-25(20-4-2-3-5-23(20)29)32-28(17-10-11-31-24(13-17)16-6-7-16)33-26(21)22(19)12-18(14-30)27(15)34/h2-5,10-13,15-16,19,22H,6-9H2,1H3
InChIKeyDKVVLFQUXAYAGX-UHFFFAOYSA-N
XLogP5.54
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 142378320) is 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1C(=O)C(C#N)=CC2c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CCC12.
What is the InChIKey of 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is DKVVLFQUXAYAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O/c1-15-19-8-9-21-25(20-4-2-3-5-23(20)29)32-28(17-10-11-31-24(13-17)16-6-7-16)33-26(21)22(19)12-18(14-30)27(15)34/h2-5,10-13,15-16,19,22H,6-9H2,1H3.
What are the key properties of 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 450.52 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).