1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

C23H32F2N4O — CID 90655116

IUPAC1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)N3CCC(F)(F)CC3)CC[C@@H]12
InChIInChI=1S/C23H32F2N4O/c1-26-14-15-29-19-7-11-27(16-18(19)17-4-2-5-20(26)22(17)29)10-3-6-21(30)28-12-8-23(24,25)9-13-28/h2,4-5,18-19H,3,6-16H2,1H3/t18-,19-/m0/s1
InChIKeyYNYJUMPPJZXNLG-OALUTQOASA-N
MW418.53 g/mol
LogP3.15
Rot. Bonds4

About 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one (PubChem CID 90655116) has the molecular formula C23H32F2N4O and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
PubChem CID90655116
Molecular FormulaC23H32F2N4O
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)N3CCC(F)(F)CC3)CC[C@@H]12
InChIInChI=1S/C23H32F2N4O/c1-26-14-15-29-19-7-11-27(16-18(19)17-4-2-5-20(26)22(17)29)10-3-6-21(30)28-12-8-23(24,25)9-13-28/h2,4-5,18-19H,3,6-16H2,1H3/t18-,19-/m0/s1
InChIKeyYNYJUMPPJZXNLG-OALUTQOASA-N
XLogP3.15
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one (CID 90655116) is 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one is CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)N3CCC(F)(F)CC3)CC[C@@H]12.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
The InChIKey is YNYJUMPPJZXNLG-OALUTQOASA-N. The full InChI is InChI=1S/C23H32F2N4O/c1-26-14-15-29-19-7-11-27(16-18(19)17-4-2-5-20(26)22(17)29)10-3-6-21(30)28-12-8-23(24,25)9-13-28/h2,4-5,18-19H,3,6-16H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one?
1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one has a molecular weight of 418.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one is sourced from PubChem (CID 90655116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).