7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C28H28ClFN8O2 — CID 147564589

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n3cnnc23)c1
InChIInChI=1S/C28H28ClFN8O2/c1-15-12-37(13-16(2)33-15)23-6-5-18(8-22(23)30)34-28-31-11-17-7-21(27-36-32-14-38(27)26(17)35-28)20-9-19(39-3)10-24(40-4)25(20)29/h5-11,14-16,33H,12-13H2,1-4H3,(H,31,34,35)/t15-,16+
InChIKeyFTHUSLLXFSHQEZ-IYBDPMFKSA-N
MW563.04 g/mol
LogP5.08
Rot. Bonds6

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 147564589) has the molecular formula C28H28ClFN8O2 and a molecular weight of 563.04 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID147564589
Molecular FormulaC28H28ClFN8O2
Molecular Weight563.04 g/mol
Exact Mass562.20
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n3cnnc23)c1
InChIInChI=1S/C28H28ClFN8O2/c1-15-12-37(13-16(2)33-15)23-6-5-18(8-22(23)30)34-28-31-11-17-7-21(27-36-32-14-38(27)26(17)35-28)20-9-19(39-3)10-24(40-4)25(20)29/h5-11,14-16,33H,12-13H2,1-4H3,(H,31,34,35)/t15-,16+
InChIKeyFTHUSLLXFSHQEZ-IYBDPMFKSA-N
XLogP5.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.04
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 147564589) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is FTHUSLLXFSHQEZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H28ClFN8O2/c1-15-12-37(13-16(2)33-15)23-6-5-18(8-22(23)30)34-28-31-11-17-7-21(27-36-32-14-38(27)26(17)35-28)20-9-19(39-3)10-24(40-4)25(20)29/h5-11,14-16,33H,12-13H2,1-4H3,(H,31,34,35)/t15-,16+.
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 563.04 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluorophenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 147564589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).