N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine

C29H40FN — CID 146248095

IUPACN-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine
SMILESC=C1C=C(C2CCCC3(CCCC3)C2)C=C2CCC3(C=C(F)C(CNCCC)=C3)CC12
InChIInChI=1S/C29H40FN/c1-3-13-31-20-25-17-29(19-27(25)30)12-8-22-15-24(14-21(2)26(22)18-29)23-7-6-11-28(16-23)9-4-5-10-28/h14-15,17,19,23,26,31H,2-13,16,18,20H2,1H3
InChIKeyULTJCTSMDGCSHJ-UHFFFAOYSA-N
MW421.64 g/mol
LogP7.74
Rot. Bonds5

About N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine

N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine (PubChem CID 146248095) has the molecular formula C29H40FN and a molecular weight of 421.64 g/mol. Its IUPAC name is N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine
PubChem CID146248095
Molecular FormulaC29H40FN
Molecular Weight421.64 g/mol
Exact Mass421.31
IUPAC NameN-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine
SMILESC=C1C=C(C2CCCC3(CCCC3)C2)C=C2CCC3(C=C(F)C(CNCCC)=C3)CC12
InChIInChI=1S/C29H40FN/c1-3-13-31-20-25-17-29(19-27(25)30)12-8-22-15-24(14-21(2)26(22)18-29)23-7-6-11-28(16-23)9-4-5-10-28/h14-15,17,19,23,26,31H,2-13,16,18,20H2,1H3
InChIKeyULTJCTSMDGCSHJ-UHFFFAOYSA-N
XLogP7.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine (CID 146248095) is N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine is C=C1C=C(C2CCCC3(CCCC3)C2)C=C2CCC3(C=C(F)C(CNCCC)=C3)CC12.
What is the InChIKey of N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine?
The InChIKey is ULTJCTSMDGCSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN/c1-3-13-31-20-25-17-29(19-27(25)30)12-8-22-15-24(14-21(2)26(22)18-29)23-7-6-11-28(16-23)9-4-5-10-28/h14-15,17,19,23,26,31H,2-13,16,18,20H2,1H3.
What are the key properties of N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine?
N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine has a molecular weight of 421.64 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5'-fluoro-5-methylidene-7-spiro[4.5]decan-9-ylspiro[1,2,4,4a-tetrahydronaphthalene-3,3'-cyclopenta-1,4-diene]-1'-yl)methyl]propan-1-amine is sourced from PubChem (CID 146248095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).