azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

C28H32FN3O5 — CID 171831173

IUPACazetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.OCC1CNC1
InChIInChI=1S/C22H17FN2O4.C4H9NO.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;6-3-4-1-5-2-4;1-2/h5-6,20,26H,2-4,7-8H2,1H3;4-6H,1-3H2;1-2H3
InChIKeyCMMUXCMFNIDERT-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.68
Rot. Bonds1

About azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (PubChem CID 171831173) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

Molecular Properties

Compound Nameazetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
PubChem CID171831173
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Nameazetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
SMILESCC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.OCC1CNC1
InChIInChI=1S/C22H17FN2O4.C4H9NO.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;6-3-4-1-5-2-4;1-2/h5-6,20,26H,2-4,7-8H2,1H3;4-6H,1-3H2;1-2H3
InChIKeyCMMUXCMFNIDERT-UHFFFAOYSA-N
XLogP2.68
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione with MolForge

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Related Compounds

ethane;ethene;(10S)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanamine
CID 170724281
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2-hydroxyacetamide
CID 164599847
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 166490463
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;formaldehyde;methoxymethane
CID 170975407
ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2H-triazol-4-ylmethanol
CID 171636258
2-amino-3-hydroxypropanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanol
CID 170975372
2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171559085
ethane;10-hydroxy-19-methyl-18-phosphanyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171825229
2-[amino-[(Z)-1-amino-3-hydroxyprop-1-en-2-yl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171559004
18-fluoro-10-hydroxy-23-(hydroxymethyl)-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170751537
1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 166119198
ethane;(23S)-18-fluoro-10-hydroxy-19,23-dimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176995303

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
The IUPAC name of azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (CID 171831173) is azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.
What is the SMILES notation for azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
The canonical SMILES for azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.OCC1CNC1.
What is the InChIKey of azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
The InChIKey is CMMUXCMFNIDERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4.C4H9NO.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;6-3-4-1-5-2-4;1-2/h5-6,20,26H,2-4,7-8H2,1H3;4-6H,1-3H2;1-2H3.
What are the key properties of azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?
azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione has a molecular weight of 509.58 g/mol, XLogP of 2.68, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethanol;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is sourced from PubChem (CID 171831173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).