4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline

C22H22FN3 — CID 44555379

IUPAC4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline
SMILESFc1ccc(C2N=C(N3CCCC3)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C22H22FN3/c23-17-10-7-16(8-11-17)20-19-12-9-15-5-1-2-6-18(15)21(19)25-22(24-20)26-13-3-4-14-26/h1-2,5-8,10-11,20H,3-4,9,12-14H2,(H,24,25)
InChIKeyZFLAGWPSGMOXBW-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.28
Rot. Bonds1

About 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline

4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline (PubChem CID 44555379) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline
PubChem CID44555379
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline
SMILESFc1ccc(C2N=C(N3CCCC3)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C22H22FN3/c23-17-10-7-16(8-11-17)20-19-12-9-15-5-1-2-6-18(15)21(19)25-22(24-20)26-13-3-4-14-26/h1-2,5-8,10-11,20H,3-4,9,12-14H2,(H,24,25)
InChIKeyZFLAGWPSGMOXBW-UHFFFAOYSA-N
XLogP4.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline?
The IUPAC name of 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline (CID 44555379) is 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline.
What is the SMILES notation for 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline?
The canonical SMILES for 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline is Fc1ccc(C2N=C(N3CCCC3)NC3=C2CCc2ccccc23)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline?
The InChIKey is ZFLAGWPSGMOXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3/c23-17-10-7-16(8-11-17)20-19-12-9-15-5-1-2-6-18(15)21(19)25-22(24-20)26-13-3-4-14-26/h1-2,5-8,10-11,20H,3-4,9,12-14H2,(H,24,25).
What are the key properties of 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline?
4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline has a molecular weight of 347.44 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-pyrrolidin-1-yl-1,4,5,6-tetrahydrobenzo[h]quinazoline is sourced from PubChem (CID 44555379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).