(2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C31H25BrCl2N4O — CID 98386655

IUPAC(2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@@H](c2cc(Br)ccc2OC)N2C=C(Cl)C=C(Cl)C2=N3)cc1
InChIInChI=1S/C31H25BrCl2N4O/c1-3-7-19-10-12-20(13-11-19)28-27-29(24-16-21(32)14-15-26(24)39-2)37-18-22(33)17-25(34)30(37)35-31(27)38(36-28)23-8-5-4-6-9-23/h4-6,8-18,29H,3,7H2,1-2H3/t29-/m1/s1
InChIKeyIZGGQZQMTBXTNL-GDLZYMKVSA-N
MW620.38 g/mol
LogP8.91
Rot. Bonds6

About (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

(2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 98386655) has the molecular formula C31H25BrCl2N4O and a molecular weight of 620.38 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID98386655
Molecular FormulaC31H25BrCl2N4O
Molecular Weight620.38 g/mol
Exact Mass618.06
IUPAC Name(2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@@H](c2cc(Br)ccc2OC)N2C=C(Cl)C=C(Cl)C2=N3)cc1
InChIInChI=1S/C31H25BrCl2N4O/c1-3-7-19-10-12-20(13-11-19)28-27-29(24-16-21(32)14-15-26(24)39-2)37-18-22(33)17-25(34)30(37)35-31(27)38(36-28)23-8-5-4-6-9-23/h4-6,8-18,29H,3,7H2,1-2H3/t29-/m1/s1
InChIKeyIZGGQZQMTBXTNL-GDLZYMKVSA-N
XLogP8.91
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 98386655) is (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is CCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@@H](c2cc(Br)ccc2OC)N2C=C(Cl)C=C(Cl)C2=N3)cc1.
What is the InChIKey of (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is IZGGQZQMTBXTNL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H25BrCl2N4O/c1-3-7-19-10-12-20(13-11-19)28-27-29(24-16-21(32)14-15-26(24)39-2)37-18-22(33)17-25(34)30(37)35-31(27)38(36-28)23-8-5-4-6-9-23/h4-6,8-18,29H,3,7H2,1-2H3/t29-/m1/s1.
What are the key properties of (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
(2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 620.38 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-methoxyphenyl)-10,12-dichloro-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 98386655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).