[(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C28H31FN2O2 — CID 90384873

IUPAC[(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CCF)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C28H31FN2O2/c29-11-13-30-12-10-28-22-15-21(32)7-6-19(22)14-24(30)27(28)9-8-23-25(28)20(16-27)17-31(23)26(33)18-4-2-1-3-5-18/h1-7,15,20,23-25,32H,8-14,16-17H2/t20-,23-,24-,25-,27-,28+/m1/s1
InChIKeyIVWDIBCNNUVWHT-PNKPPNLFSA-N
MW446.57 g/mol
LogP4.17
Rot. Bonds3

About [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 90384873) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID90384873
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CCF)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C28H31FN2O2/c29-11-13-30-12-10-28-22-15-21(32)7-6-19(22)14-24(30)27(28)9-8-23-25(28)20(16-27)17-31(23)26(33)18-4-2-1-3-5-18/h1-7,15,20,23-25,32H,8-14,16-17H2/t20-,23-,24-,25-,27-,28+/m1/s1
InChIKeyIVWDIBCNNUVWHT-PNKPPNLFSA-N
XLogP4.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 90384873) is [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CCF)[C@@H]4Cc2ccc(O)cc21.
What is the InChIKey of [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is IVWDIBCNNUVWHT-PNKPPNLFSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-11-13-30-12-10-28-22-15-21(32)7-6-19(22)14-24(30)27(28)9-8-23-25(28)20(16-27)17-31(23)26(33)18-4-2-1-3-5-18/h1-7,15,20,23-25,32H,8-14,16-17H2/t20-,23-,24-,25-,27-,28+/m1/s1.
What are the key properties of [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 446.57 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 90384873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).