16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide

C24H29FN4O3 — CID 71274869

IUPAC16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
SMILESCO[C@@]1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)CC(C)(C)C3)C[C@@H]1F
InChIInChI=1S/C24H29FN4O3/c1-23(2)10-14-15(11-23)22(28-9-8-24(13-30,32-3)18(25)12-28)29-17-7-5-4-6-16(17)27-21(29)19(14)20(26)31/h4-7,18,30H,8-13H2,1-3H3,(H2,26,31)/t18-,24+/m0/s1
InChIKeyWCNKERBVVXUNGL-MHECFPHRSA-N
MW440.52 g/mol
LogP2.64
Rot. Bonds4

About 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide

16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide (PubChem CID 71274869) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide.

Molecular Properties

Compound Name16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
PubChem CID71274869
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
SMILESCO[C@@]1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)CC(C)(C)C3)C[C@@H]1F
InChIInChI=1S/C24H29FN4O3/c1-23(2)10-14-15(11-23)22(28-9-8-24(13-30,32-3)18(25)12-28)29-17-7-5-4-6-16(17)27-21(29)19(14)20(26)31/h4-7,18,30H,8-13H2,1-3H3,(H2,26,31)/t18-,24+/m0/s1
InChIKeyWCNKERBVVXUNGL-MHECFPHRSA-N
XLogP2.64
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide?
The IUPAC name of 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide (CID 71274869) is 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide.
What is the SMILES notation for 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide?
The canonical SMILES for 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide is CO[C@@]1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)CC(C)(C)C3)C[C@@H]1F.
What is the InChIKey of 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide?
The InChIKey is WCNKERBVVXUNGL-MHECFPHRSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-23(2)10-14-15(11-23)22(28-9-8-24(13-30,32-3)18(25)12-28)29-17-7-5-4-6-16(17)27-21(29)19(14)20(26)31/h4-7,18,30H,8-13H2,1-3H3,(H2,26,31)/t18-,24+/m0/s1.
What are the key properties of 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide?
16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide is sourced from PubChem (CID 71274869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).