3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide

C29H33F2N3O2 — CID 91540803

IUPAC3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
SMILESO=C(NC12CC3CC(CC(O)(C3)C1)C2)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3
InChIInChI=1S/C29H33F2N3O2/c30-21-1-2-23(22(31)9-21)34-26-20-7-15-3-16(8-20)6-19(5-15)24(26)25(33-34)27(35)32-28-10-17-4-18(11-28)13-29(36,12-17)14-28/h1-2,9,15-20,36H,3-8,10-14H2,(H,32,35)
InChIKeyGNMOZATYFXWEFJ-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.35
Rot. Bonds3

About 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide

3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide (PubChem CID 91540803) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
PubChem CID91540803
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
SMILESO=C(NC12CC3CC(CC(O)(C3)C1)C2)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3
InChIInChI=1S/C29H33F2N3O2/c30-21-1-2-23(22(31)9-21)34-26-20-7-15-3-16(8-20)6-19(5-15)24(26)25(33-34)27(35)32-28-10-17-4-18(11-28)13-29(36,12-17)14-28/h1-2,9,15-20,36H,3-8,10-14H2,(H,32,35)
InChIKeyGNMOZATYFXWEFJ-UHFFFAOYSA-N
XLogP5.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide (CID 91540803) is 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide is O=C(NC12CC3CC(CC(O)(C3)C1)C2)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The InChIKey is GNMOZATYFXWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c30-21-1-2-23(22(31)9-21)34-26-20-7-15-3-16(8-20)6-19(5-15)24(26)25(33-34)27(35)32-28-10-17-4-18(11-28)13-29(36,12-17)14-28/h1-2,9,15-20,36H,3-8,10-14H2,(H,32,35).
What are the key properties of 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 91540803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).