[(1R,3S,9S,10R)-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 90384517

IUPAC[(1R,3S,9S,10R)-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]2C[C@@]34CCC1C2[C@@]31CCN(CCCF)[C@@H]4Cc2ccc(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-MKNLSXFKSA-N
MW460.59 g/mol
LogP4.56
Rot. Bonds4

About [(1R,3S,9S,10R)-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

[(1R,3S,9S,10R)-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 90384517) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is [(1R,3S,9S,10R)-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[(1R,3S,9S,10R)-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 CID90384517
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name[(1R,3S,9S,10R)-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]2C[C@@]34CCC1C2[C@@]31CCN(CCCF)[C@@H]4Cc2ccc(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-MKNLSXFKSA-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 [(1R,3S,9S,10R)-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,9S,10R)-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 [(1R,3S,9S,10R)-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 90384517) is [(1R,3S,9S,10R)-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 [(1R,3S,9S,10R)-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 [(1R,3S,9S,10R)-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]2C[C@@]34CCC1C2[C@@]31CCN(CCCF)[C@@H]4Cc2ccc(O)cc21.
What is the InChIKey of [(1R,3S,9S,10R)-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-MKNLSXFKSA-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 [(1R,3S,9S,10R)-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?
[(1R,3S,9S,10R)-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 [(1R,3S,9S,10R)-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 90384517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).