benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane

C29H34F2N4O — CID 145171944

IUPACbenzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane
SMILESCC.O=c1cc(-c2ccc3nc4n(c3n2)CCC4)ccn1CC1CCC(F)(F)CC1.c1ccccc1
InChIInChI=1S/C21H22F2N4O.C6H6.C2H6/c22-21(23)8-5-14(6-9-21)13-26-11-7-15(12-19(26)28)16-3-4-17-20(25-16)27-10-1-2-18(27)24-17;1-2-4-6-5-3-1;1-2/h3-4,7,11-12,14H,1-2,5-6,8-10,13H2;1-6H;1-2H3
InChIKeyTWQWOENOLPSWFY-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.74
Rot. Bonds3

About benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane

benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane (PubChem CID 145171944) has the molecular formula C29H34F2N4O and a molecular weight of 492.61 g/mol. Its IUPAC name is benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane.

Molecular Properties

Compound Namebenzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane
PubChem CID145171944
Molecular FormulaC29H34F2N4O
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Namebenzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane
SMILESCC.O=c1cc(-c2ccc3nc4n(c3n2)CCC4)ccn1CC1CCC(F)(F)CC1.c1ccccc1
InChIInChI=1S/C21H22F2N4O.C6H6.C2H6/c22-21(23)8-5-14(6-9-21)13-26-11-7-15(12-19(26)28)16-3-4-17-20(25-16)27-10-1-2-18(27)24-17;1-2-4-6-5-3-1;1-2/h3-4,7,11-12,14H,1-2,5-6,8-10,13H2;1-6H;1-2H3
InChIKeyTWQWOENOLPSWFY-UHFFFAOYSA-N
XLogP6.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane?
The IUPAC name of benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane (CID 145171944) is benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane.
What is the SMILES notation for benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane?
The canonical SMILES for benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane is CC.O=c1cc(-c2ccc3nc4n(c3n2)CCC4)ccn1CC1CCC(F)(F)CC1.c1ccccc1.
What is the InChIKey of benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane?
The InChIKey is TWQWOENOLPSWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O.C6H6.C2H6/c22-21(23)8-5-14(6-9-21)13-26-11-7-15(12-19(26)28)16-3-4-17-20(25-16)27-10-1-2-18(27)24-17;1-2-4-6-5-3-1;1-2/h3-4,7,11-12,14H,1-2,5-6,8-10,13H2;1-6H;1-2H3.
What are the key properties of benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane?
benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane has a molecular weight of 492.61 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-[(4,4-difluorocyclohexyl)methyl]-4-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyridin-2-one;ethane is sourced from PubChem (CID 145171944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).