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

C29H30FN3O — CID 86722350

IUPAC(2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESC[C@@]1(O)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C29H30FN3O/c1-28(34)12-13-29(18-24-7-2-3-14-31-24)22(17-28)6-4-5-20-16-27-21(15-26(20)29)19-32-33(27)25-10-8-23(30)9-11-25/h2-3,7-11,14-16,19,22,34H,4-6,12-13,17-18H2,1H3/t22-,28+,29-/m0/s1
InChIKeyLAUJQOCHXYCWIR-GJDOKZOISA-N
MW455.58 g/mol
LogP5.93
Rot. Bonds3

About (2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-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-methyl-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 86722350) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is (2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-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-methyl-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID86722350
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name(2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESC[C@@]1(O)CC[C@@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C29H30FN3O/c1-28(34)12-13-29(18-24-7-2-3-14-31-24)22(17-28)6-4-5-20-16-27-21(15-26(20)29)19-32-33(27)25-10-8-23(30)9-11-25/h2-3,7-11,14-16,19,22,34H,4-6,12-13,17-18H2,1H3/t22-,28+,29-/m0/s1
InChIKeyLAUJQOCHXYCWIR-GJDOKZOISA-N
XLogP5.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-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-methyl-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-methyl-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 86722350) is (2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-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-methyl-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-methyl-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is C[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-methyl-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 LAUJQOCHXYCWIR-GJDOKZOISA-N. The full InChI is InChI=1S/C29H30FN3O/c1-28(34)12-13-29(18-24-7-2-3-14-31-24)22(17-28)6-4-5-20-16-27-21(15-26(20)29)19-32-33(27)25-10-8-23(30)9-11-25/h2-3,7-11,14-16,19,22,34H,4-6,12-13,17-18H2,1H3/t22-,28+,29-/m0/s1.
What are the key properties of (2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-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-methyl-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 455.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7S)-14-(4-fluorophenyl)-5-methyl-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 86722350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).