(11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine

C27H38FN3O3 — CID 144682908

IUPAC(11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine
SMILESCC12CCC3(F)C=C4CC(O)CCC4CC[C@]3(O)C1CC=C2C(=O)Nc1cccnc1.CNC
InChIInChI=1S/C25H31FN2O3.C2H7N/c1-23-10-11-24(26)14-17-13-19(29)5-4-16(17)8-9-25(24,31)21(23)7-6-20(23)22(30)28-18-3-2-12-27-15-18;1-3-2/h2-3,6,12,14-16,19,21,29,31H,4-5,7-11,13H2,1H3,(H,28,30);3H,1-2H3/t16?,19?,21?,23?,24?,25-;/m0./s1
InChIKeyVHTRQVICFHGMFQ-ZMXRATCXSA-N
MW471.62 g/mol
LogP3.92
Rot. Bonds2

About (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine

(11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine (PubChem CID 144682908) has the molecular formula C27H38FN3O3 and a molecular weight of 471.62 g/mol. Its IUPAC name is (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine.

Molecular Properties

Compound Name(11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine
PubChem CID144682908
Molecular FormulaC27H38FN3O3
Molecular Weight471.62 g/mol
Exact Mass471.29
IUPAC Name(11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine
SMILESCC12CCC3(F)C=C4CC(O)CCC4CC[C@]3(O)C1CC=C2C(=O)Nc1cccnc1.CNC
InChIInChI=1S/C25H31FN2O3.C2H7N/c1-23-10-11-24(26)14-17-13-19(29)5-4-16(17)8-9-25(24,31)21(23)7-6-20(23)22(30)28-18-3-2-12-27-15-18;1-3-2/h2-3,6,12,14-16,19,21,29,31H,4-5,7-11,13H2,1H3,(H,28,30);3H,1-2H3/t16?,19?,21?,23?,24?,25-;/m0./s1
InChIKeyVHTRQVICFHGMFQ-ZMXRATCXSA-N
XLogP3.92
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine?
The IUPAC name of (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine (CID 144682908) is (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine.
What is the SMILES notation for (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine?
The canonical SMILES for (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine is CC12CCC3(F)C=C4CC(O)CCC4CC[C@]3(O)C1CC=C2C(=O)Nc1cccnc1.CNC.
What is the InChIKey of (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine?
The InChIKey is VHTRQVICFHGMFQ-ZMXRATCXSA-N. The full InChI is InChI=1S/C25H31FN2O3.C2H7N/c1-23-10-11-24(26)14-17-13-19(29)5-4-16(17)8-9-25(24,31)21(23)7-6-20(23)22(30)28-18-3-2-12-27-15-18;1-3-2/h2-3,6,12,14-16,19,21,29,31H,4-5,7-11,13H2,1H3,(H,28,30);3H,1-2H3/t16?,19?,21?,23?,24?,25-;/m0./s1.
What are the key properties of (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine?
(11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine has a molecular weight of 471.62 g/mol, XLogP of 3.92, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-1-fluoro-5,11-dihydroxy-16-methyl-N-pyridin-3-yltetracyclo[9.7.0.03,8.012,16]octadeca-2,14-diene-15-carboxamide;N-methylmethanamine is sourced from PubChem (CID 144682908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).