benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate

C36H32FN5O2 — CID 59489602

IUPACbenzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)cc2)CC1
InChIInChI=1S/C36H32FN5O2/c37-33-13-7-6-11-30(33)32-22-26-23-38-35(40-34(26)31-12-5-4-10-29(31)32)39-27-14-16-28(17-15-27)41-18-20-42(21-19-41)36(43)44-24-25-8-2-1-3-9-25/h1-17,23,32H,18-22,24H2,(H,38,39,40)/t32-/m1/s1
InChIKeyNAKQFJMQIWLNKN-JGCGQSQUSA-N
MW585.68 g/mol
LogP7.17
Rot. Bonds6

About benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59489602) has the molecular formula C36H32FN5O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59489602
Molecular FormulaC36H32FN5O2
Molecular Weight585.68 g/mol
Exact Mass585.25
IUPAC Namebenzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)cc2)CC1
InChIInChI=1S/C36H32FN5O2/c37-33-13-7-6-11-30(33)32-22-26-23-38-35(40-34(26)31-12-5-4-10-29(31)32)39-27-14-16-28(17-15-27)41-18-20-42(21-19-41)36(43)44-24-25-8-2-1-3-9-25/h1-17,23,32H,18-22,24H2,(H,38,39,40)/t32-/m1/s1
InChIKeyNAKQFJMQIWLNKN-JGCGQSQUSA-N
XLogP7.17
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate 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 benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 59489602) is benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3[C@H](c3ccccc3F)C4)cc2)CC1.
What is the InChIKey of benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is NAKQFJMQIWLNKN-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H32FN5O2/c37-33-13-7-6-11-30(33)32-22-26-23-38-35(40-34(26)31-12-5-4-10-29(31)32)39-27-14-16-28(17-15-27)41-18-20-42(21-19-41)36(43)44-24-25-8-2-1-3-9-25/h1-17,23,32H,18-22,24H2,(H,38,39,40)/t32-/m1/s1.
What are the key properties of benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59489602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).