phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate

C25H22ClN3O2 — CID 10670356

IUPACphenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1
InChIInChI=1S/C25H22ClN3O2/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)28-13-15-29(16-14-28)25(30)31-21-6-2-1-3-7-21/h1-12,17,24H,13-16H2
InChIKeyBNYFULICRAJPCR-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.12
Rot. Bonds2

About phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate

phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate (PubChem CID 10670356) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
PubChem CID10670356
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Namephenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1
InChIInChI=1S/C25H22ClN3O2/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)28-13-15-29(16-14-28)25(30)31-21-6-2-1-3-7-21/h1-12,17,24H,13-16H2
InChIKeyBNYFULICRAJPCR-UHFFFAOYSA-N
XLogP5.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
The IUPAC name of phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate (CID 10670356) is phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1.
What is the InChIKey of phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
The InChIKey is BNYFULICRAJPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)28-13-15-29(16-14-28)25(30)31-21-6-2-1-3-7-21/h1-12,17,24H,13-16H2.
What are the key properties of phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate?
phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 10670356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).