[(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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

C29H32F2N2O2 — CID 90384614

IUPAC[(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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(CCC(F)F)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C29H32F2N2O2/c30-25(31)9-12-32-13-11-29-22-15-21(34)7-6-19(22)14-24(32)28(29)10-8-23-26(29)20(16-28)17-33(23)27(35)18-4-2-1-3-5-18/h1-7,15,20,23-26,34H,8-14,16-17H2/t20-,23?,24-,26?,28-,29+/m1/s1
InChIKeyQTFBXICNJRNGCN-LOROCVTJSA-N
MW478.58 g/mol
LogP4.86
Rot. Bonds4

About [(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 90384614) has the molecular formula C29H32F2N2O2 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 CID90384614
Molecular FormulaC29H32F2N2O2
Molecular Weight478.58 g/mol
Exact Mass478.24
IUPAC Name[(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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(CCC(F)F)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C29H32F2N2O2/c30-25(31)9-12-32-13-11-29-22-15-21(34)7-6-19(22)14-24(32)28(29)10-8-23-26(29)20(16-28)17-33(23)27(35)18-4-2-1-3-5-18/h1-7,15,20,23-26,34H,8-14,16-17H2/t20-,23?,24-,26?,28-,29+/m1/s1
InChIKeyQTFBXICNJRNGCN-LOROCVTJSA-N
XLogP4.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 90384614) is [(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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(CCC(F)F)[C@@H]4Cc2ccc(O)cc21.
What is the InChIKey of [(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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 QTFBXICNJRNGCN-LOROCVTJSA-N. The full InChI is InChI=1S/C29H32F2N2O2/c30-25(31)9-12-32-13-11-29-22-15-21(34)7-6-19(22)14-24(32)28(29)10-8-23-26(29)20(16-28)17-33(23)27(35)18-4-2-1-3-5-18/h1-7,15,20,23-26,34H,8-14,16-17H2/t20-,23?,24-,26?,28-,29+/m1/s1.
What are the key properties of [(1R,3S,9S,10R)-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 478.58 g/mol, XLogP of 4.86, 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-(3,3-difluoropropyl)-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 90384614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).