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

C23H16Cl2F2N4O — CID 2425455

IUPAC(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2
InChIInChI=1S/C23H16Cl2F2N4O/c1-13-19-20(16-9-5-6-10-18(16)32-23(26)27)30-12-14(24)11-17(25)21(30)28-22(19)31(29-13)15-7-3-2-4-8-15/h2-12,20,23H,1H3/t20-/m1/s1
InChIKeyZNVWMARQULSOKW-HXUWFJFHSA-N
MW473.31 g/mol
LogP6.43
Rot. Bonds4

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

(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 2425455) has the molecular formula C23H16Cl2F2N4O and a molecular weight of 473.31 g/mol. Its IUPAC name is (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID2425455
Molecular FormulaC23H16Cl2F2N4O
Molecular Weight473.31 g/mol
Exact Mass472.07
IUPAC Name(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2
InChIInChI=1S/C23H16Cl2F2N4O/c1-13-19-20(16-9-5-6-10-18(16)32-23(26)27)30-12-14(24)11-17(25)21(30)28-22(19)31(29-13)15-7-3-2-4-8-15/h2-12,20,23H,1H3/t20-/m1/s1
InChIKeyZNVWMARQULSOKW-HXUWFJFHSA-N
XLogP6.43
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-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)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 2425455) is (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-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)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1OC(F)F)N1C=C(Cl)C=C(Cl)C1=N2.
What is the InChIKey of (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is ZNVWMARQULSOKW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16Cl2F2N4O/c1-13-19-20(16-9-5-6-10-18(16)32-23(26)27)30-12-14(24)11-17(25)21(30)28-22(19)31(29-13)15-7-3-2-4-8-15/h2-12,20,23H,1H3/t20-/m1/s1.
What are the key properties of (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 473.31 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 2425455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).