[(3S)-20-(3-fluoropropyl)-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

C29H33FN2O2 — CID 90392397

IUPAC[(3S)-20-(3-fluoropropyl)-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]2CC34CCC1C2C31CCN(CCCF)C4Cc2ccc(O)cc21
InChIInChI=1S/C29H33FN2O2/c30-12-4-13-31-14-11-29-23-16-22(33)8-7-20(23)15-25(31)28(29)10-9-24-26(29)21(17-28)18-32(24)27(34)19-5-2-1-3-6-19/h1-3,5-8,16,21,24-26,33H,4,9-15,17-18H2/t21-,24?,25?,26?,28?,29?/m1/s1
InChIKeyXLDLSGSHUGOENR-MUEVEPGASA-N
MW460.59 g/mol
LogP4.56
Rot. Bonds4

About [(3S)-20-(3-fluoropropyl)-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

[(3S)-20-(3-fluoropropyl)-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 90392397) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is [(3S)-20-(3-fluoropropyl)-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[(3S)-20-(3-fluoropropyl)-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 CID90392397
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name[(3S)-20-(3-fluoropropyl)-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]2CC34CCC1C2C31CCN(CCCF)C4Cc2ccc(O)cc21
InChIInChI=1S/C29H33FN2O2/c30-12-4-13-31-14-11-29-23-16-22(33)8-7-20(23)15-25(31)28(29)10-9-24-26(29)21(17-28)18-32(24)27(34)19-5-2-1-3-6-19/h1-3,5-8,16,21,24-26,33H,4,9-15,17-18H2/t21-,24?,25?,26?,28?,29?/m1/s1
InChIKeyXLDLSGSHUGOENR-MUEVEPGASA-N
XLogP4.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-20-(3-fluoropropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-20-(3-fluoropropyl)-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 [(3S)-20-(3-fluoropropyl)-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 90392397) is [(3S)-20-(3-fluoropropyl)-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 [(3S)-20-(3-fluoropropyl)-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 [(3S)-20-(3-fluoropropyl)-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]2CC34CCC1C2C31CCN(CCCF)C4Cc2ccc(O)cc21.
What is the InChIKey of [(3S)-20-(3-fluoropropyl)-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 XLDLSGSHUGOENR-MUEVEPGASA-N. The full InChI is InChI=1S/C29H33FN2O2/c30-12-4-13-31-14-11-29-23-16-22(33)8-7-20(23)15-25(31)28(29)10-9-24-26(29)21(17-28)18-32(24)27(34)19-5-2-1-3-6-19/h1-3,5-8,16,21,24-26,33H,4,9-15,17-18H2/t21-,24?,25?,26?,28?,29?/m1/s1.
What are the key properties of [(3S)-20-(3-fluoropropyl)-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?
[(3S)-20-(3-fluoropropyl)-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 460.59 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-20-(3-fluoropropyl)-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 90392397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).