17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one

C23H25FN6O — CID 167264364

IUPAC17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one
SMILESCCCCN1c2cc(F)ccc2C(=O)N(C2CC2)c2nn(C)cc2-c2cnc(N)c1c2
InChIInChI=1S/C23H25FN6O/c1-3-4-9-29-19-11-15(24)5-8-17(19)23(31)30(16-6-7-16)22-18(13-28(2)27-22)14-10-20(29)21(25)26-12-14/h5,8,10-13,16H,3-4,6-7,9H2,1-2H3,(H2,25,26)
InChIKeyCHLKQSFLDWTTOB-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.26
Rot. Bonds4

About 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one

17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one (PubChem CID 167264364) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one.

Molecular Properties

Compound Name17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one
PubChem CID167264364
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one
SMILESCCCCN1c2cc(F)ccc2C(=O)N(C2CC2)c2nn(C)cc2-c2cnc(N)c1c2
InChIInChI=1S/C23H25FN6O/c1-3-4-9-29-19-11-15(24)5-8-17(19)23(31)30(16-6-7-16)22-18(13-28(2)27-22)14-10-20(29)21(25)26-12-14/h5,8,10-13,16H,3-4,6-7,9H2,1-2H3,(H2,25,26)
InChIKeyCHLKQSFLDWTTOB-UHFFFAOYSA-N
XLogP4.26
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one?
The IUPAC name of 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one (CID 167264364) is 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one.
What is the SMILES notation for 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one?
The canonical SMILES for 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one is CCCCN1c2cc(F)ccc2C(=O)N(C2CC2)c2nn(C)cc2-c2cnc(N)c1c2.
What is the InChIKey of 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one?
The InChIKey is CHLKQSFLDWTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-3-4-9-29-19-11-15(24)5-8-17(19)23(31)30(16-6-7-16)22-18(13-28(2)27-22)14-10-20(29)21(25)26-12-14/h5,8,10-13,16H,3-4,6-7,9H2,1-2H3,(H2,25,26).
What are the key properties of 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one?
17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one has a molecular weight of 420.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-15-butyl-7-cyclopropyl-12-fluoro-4-methyl-4,5,7,15,18-pentazatetracyclo[14.3.1.02,6.09,14]icosa-1(20),2,5,9(14),10,12,16,18-octaen-8-one is sourced from PubChem (CID 167264364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).