1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one

C27H26F2N4O — CID 122622548

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one
SMILESO=c1cc(-c2ccc3nc4n(c3n2)[C@@H](c2ccccc2)CC4)ccn1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H26F2N4O/c28-27(29)13-10-18(11-14-27)17-32-15-12-20(16-25(32)34)21-6-7-22-26(31-21)33-23(8-9-24(33)30-22)19-4-2-1-3-5-19/h1-7,12,15-16,18,23H,8-11,13-14,17H2/t23-/m1/s1
InChIKeyPINVHVPYOCEELA-HSZRJFAPSA-N
MW460.53 g/mol
LogP5.62
Rot. Bonds4

About 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one

1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one (PubChem CID 122622548) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one
PubChem CID122622548
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one
SMILESO=c1cc(-c2ccc3nc4n(c3n2)[C@@H](c2ccccc2)CC4)ccn1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H26F2N4O/c28-27(29)13-10-18(11-14-27)17-32-15-12-20(16-25(32)34)21-6-7-22-26(31-21)33-23(8-9-24(33)30-22)19-4-2-1-3-5-19/h1-7,12,15-16,18,23H,8-11,13-14,17H2/t23-/m1/s1
InChIKeyPINVHVPYOCEELA-HSZRJFAPSA-N
XLogP5.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one (CID 122622548) is 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one is O=c1cc(-c2ccc3nc4n(c3n2)[C@@H](c2ccccc2)CC4)ccn1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one?
The InChIKey is PINVHVPYOCEELA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26F2N4O/c28-27(29)13-10-18(11-14-27)17-32-15-12-20(16-25(32)34)21-6-7-22-26(31-21)33-23(8-9-24(33)30-22)19-4-2-1-3-5-19/h1-7,12,15-16,18,23H,8-11,13-14,17H2/t23-/m1/s1.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one?
1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one has a molecular weight of 460.53 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyridin-2-one is sourced from PubChem (CID 122622548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).