(2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

C30H32FN3O2 — CID 74220658

IUPAC(2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCOC[C@@]1(O)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C30H32FN3O2/c1-36-20-29(35)12-13-30(18-25-7-2-3-14-32-25)23(17-29)6-4-5-21-16-28-22(15-27(21)30)19-33-34(28)26-10-8-24(31)9-11-26/h2-3,7-11,14-16,19,23,35H,4-6,12-13,17-18,20H2,1H3/t23-,29+,30-/m0/s1
InChIKeyFEQBJDWAMRLLMF-GSEMILKTSA-N
MW485.60 g/mol
LogP5.55
Rot. Bonds5

About (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

(2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 74220658) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

Molecular Properties

Compound Name(2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID74220658
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name(2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCOC[C@@]1(O)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C30H32FN3O2/c1-36-20-29(35)12-13-30(18-25-7-2-3-14-32-25)23(17-29)6-4-5-21-16-28-22(15-27(21)30)19-33-34(28)26-10-8-24(31)9-11-26/h2-3,7-11,14-16,19,23,35H,4-6,12-13,17-18,20H2,1H3/t23-,29+,30-/m0/s1
InChIKeyFEQBJDWAMRLLMF-GSEMILKTSA-N
XLogP5.55
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The IUPAC name of (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 74220658) is (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.
What is the SMILES notation for (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The canonical SMILES for (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is COC[C@@]1(O)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1.
What is the InChIKey of (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is FEQBJDWAMRLLMF-GSEMILKTSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-36-20-29(35)12-13-30(18-25-7-2-3-14-32-25)23(17-29)6-4-5-21-16-28-22(15-27(21)30)19-33-34(28)26-10-8-24(31)9-11-26/h2-3,7-11,14-16,19,23,35H,4-6,12-13,17-18,20H2,1H3/t23-,29+,30-/m0/s1.
What are the key properties of (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
(2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 485.60 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7S)-14-(4-fluorophenyl)-5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 74220658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).