3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide

C26H29F2N3O — CID 51347440

IUPAC3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide
SMILESCNC(=O)CC(Cn1c2c(c3cc(C)ccc31)C1CCC(C2)N1C)c1ccc(F)cc1F
InChIInChI=1S/C26H29F2N3O/c1-15-4-8-22-20(10-15)26-23-9-6-18(30(23)3)13-24(26)31(22)14-16(11-25(32)29-2)19-7-5-17(27)12-21(19)28/h4-5,7-8,10,12,16,18,23H,6,9,11,13-14H2,1-3H3,(H,29,32)
InChIKeyOMLIQLUOOUSJIR-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.84
Rot. Bonds5

About 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide

3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide (PubChem CID 51347440) has the molecular formula C26H29F2N3O and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide
PubChem CID51347440
Molecular FormulaC26H29F2N3O
Molecular Weight437.53 g/mol
Exact Mass437.23
IUPAC Name3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide
SMILESCNC(=O)CC(Cn1c2c(c3cc(C)ccc31)C1CCC(C2)N1C)c1ccc(F)cc1F
InChIInChI=1S/C26H29F2N3O/c1-15-4-8-22-20(10-15)26-23-9-6-18(30(23)3)13-24(26)31(22)14-16(11-25(32)29-2)19-7-5-17(27)12-21(19)28/h4-5,7-8,10,12,16,18,23H,6,9,11,13-14H2,1-3H3,(H,29,32)
InChIKeyOMLIQLUOOUSJIR-UHFFFAOYSA-N
XLogP4.84
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide?
The IUPAC name of 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide (CID 51347440) is 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide is CNC(=O)CC(Cn1c2c(c3cc(C)ccc31)C1CCC(C2)N1C)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide?
The InChIKey is OMLIQLUOOUSJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O/c1-15-4-8-22-20(10-15)26-23-9-6-18(30(23)3)13-24(26)31(22)14-16(11-25(32)29-2)19-7-5-17(27)12-21(19)28/h4-5,7-8,10,12,16,18,23H,6,9,11,13-14H2,1-3H3,(H,29,32).
What are the key properties of 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide?
3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide has a molecular weight of 437.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-N-methylbutanamide is sourced from PubChem (CID 51347440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).