(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine

C20H29FN2O — CID 137359795

IUPAC(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
SMILESCOc1cc2c(cc1NCCF)C[C@@H]1[C@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C20H29FN2O/c1-23-10-7-20-6-4-3-5-15(20)18(23)12-14-11-17(22-9-8-21)19(24-2)13-16(14)20/h11,13,15,18,22H,3-10,12H2,1-2H3/t15-,18-,20-/m1/s1
InChIKeyIMTJFAJDVPHYPN-XFQXTVEOSA-N
MW332.46 g/mol
LogP3.76
Rot. Bonds4

About (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine

(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine (PubChem CID 137359795) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
PubChem CID137359795
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
SMILESCOc1cc2c(cc1NCCF)C[C@@H]1[C@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C20H29FN2O/c1-23-10-7-20-6-4-3-5-15(20)18(23)12-14-11-17(22-9-8-21)19(24-2)13-16(14)20/h11,13,15,18,22H,3-10,12H2,1-2H3/t15-,18-,20-/m1/s1
InChIKeyIMTJFAJDVPHYPN-XFQXTVEOSA-N
XLogP3.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
The IUPAC name of (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine (CID 137359795) is (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine.
What is the SMILES notation for (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
The canonical SMILES for (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine is COc1cc2c(cc1NCCF)C[C@@H]1[C@H]3CCCC[C@]23CCN1C.
What is the InChIKey of (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
The InChIKey is IMTJFAJDVPHYPN-XFQXTVEOSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-23-10-7-20-6-4-3-5-15(20)18(23)12-14-11-17(22-9-8-21)19(24-2)13-16(14)20/h11,13,15,18,22H,3-10,12H2,1-2H3/t15-,18-,20-/m1/s1.
What are the key properties of (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine?
(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine has a molecular weight of 332.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine is sourced from PubChem (CID 137359795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).