7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane

C31H42ClF2N7O — CID 177061014

IUPAC7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane
SMILESC1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)CC3C)cc3nncn3c2n1C
InChIInChI=1S/C25H28ClF2N7.C4H8O.C2H6/c1-15-13-33(23(18-11-25(27,28)12-18)17-4-6-19(26)7-5-17)8-9-34(15)20-10-21-31-29-14-35(21)24-22(20)30-16(2)32(24)3;1-2-4-5-3-1;1-2/h4-7,10,14-15,18,23H,8-9,11-13H2,1-3H3;1-4H2;1-2H3
InChIKeyFBMYFPLZZUOHTO-UHFFFAOYSA-N
MW602.17 g/mol
LogP6.70
Rot. Bonds4

About 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane

7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane (PubChem CID 177061014) has the molecular formula C31H42ClF2N7O and a molecular weight of 602.17 g/mol. Its IUPAC name is 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane.

Molecular Properties

Compound Name7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane
PubChem CID177061014
Molecular FormulaC31H42ClF2N7O
Molecular Weight602.17 g/mol
Exact Mass601.31
IUPAC Name7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane
SMILESC1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)CC3C)cc3nncn3c2n1C
InChIInChI=1S/C25H28ClF2N7.C4H8O.C2H6/c1-15-13-33(23(18-11-25(27,28)12-18)17-4-6-19(26)7-5-17)8-9-34(15)20-10-21-31-29-14-35(21)24-22(20)30-16(2)32(24)3;1-2-4-5-3-1;1-2/h4-7,10,14-15,18,23H,8-9,11-13H2,1-3H3;1-4H2;1-2H3
InChIKeyFBMYFPLZZUOHTO-UHFFFAOYSA-N
XLogP6.70
TPSA63.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.17
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane?
The IUPAC name of 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane (CID 177061014) is 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane.
What is the SMILES notation for 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane?
The canonical SMILES for 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane is C1CCOC1.CC.Cc1nc2c(N3CCN(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)CC3C)cc3nncn3c2n1C.
What is the InChIKey of 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane?
The InChIKey is FBMYFPLZZUOHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N7.C4H8O.C2H6/c1-15-13-33(23(18-11-25(27,28)12-18)17-4-6-19(26)7-5-17)8-9-34(15)20-10-21-31-29-14-35(21)24-22(20)30-16(2)32(24)3;1-2-4-5-3-1;1-2/h4-7,10,14-15,18,23H,8-9,11-13H2,1-3H3;1-4H2;1-2H3.
What are the key properties of 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane?
7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane has a molecular weight of 602.17 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3,4-dimethyl-1,3,5,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;ethane;oxolane is sourced from PubChem (CID 177061014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).