19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene

C33H35FN4O — CID 142591532

IUPAC19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene
SMILESC=C(C)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1CCCCNCc1n[nH]c(C)c1-3
InChIInChI=1S/C33H35FN4O/c1-21(2)32-25(13-9-19-39-29-14-8-11-23-10-4-5-12-24(23)29)26-15-16-27(34)31-30-22(3)36-37-28(30)20-35-17-6-7-18-38(32)33(26)31/h4-5,8,10-12,14-16,35H,1,6-7,9,13,17-20H2,2-3H3,(H,36,37)
InChIKeyQJVQORGKIDSEPZ-UHFFFAOYSA-N
MW522.67 g/mol
LogP7.56
Rot. Bonds6

About 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene

19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene (PubChem CID 142591532) has the molecular formula C33H35FN4O and a molecular weight of 522.67 g/mol. Its IUPAC name is 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene.

Molecular Properties

Compound Name19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene
PubChem CID142591532
Molecular FormulaC33H35FN4O
Molecular Weight522.67 g/mol
Exact Mass522.28
IUPAC Name19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene
SMILESC=C(C)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1CCCCNCc1n[nH]c(C)c1-3
InChIInChI=1S/C33H35FN4O/c1-21(2)32-25(13-9-19-39-29-14-8-11-23-10-4-5-12-24(23)29)26-15-16-27(34)31-30-22(3)36-37-28(30)20-35-17-6-7-18-38(32)33(26)31/h4-5,8,10-12,14-16,35H,1,6-7,9,13,17-20H2,2-3H3,(H,36,37)
InChIKeyQJVQORGKIDSEPZ-UHFFFAOYSA-N
XLogP7.56
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene?
The IUPAC name of 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene (CID 142591532) is 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene.
What is the SMILES notation for 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene?
The canonical SMILES for 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene is C=C(C)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1CCCCNCc1n[nH]c(C)c1-3.
What is the InChIKey of 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene?
The InChIKey is QJVQORGKIDSEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O/c1-21(2)32-25(13-9-19-39-29-14-8-11-23-10-4-5-12-24(23)29)26-15-16-27(34)31-30-22(3)36-37-28(30)20-35-17-6-7-18-38(32)33(26)31/h4-5,8,10-12,14-16,35H,1,6-7,9,13,17-20H2,2-3H3,(H,36,37).
What are the key properties of 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene?
19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene has a molecular weight of 522.67 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene is sourced from PubChem (CID 142591532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).