(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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

C27H28FN3O4 — CID 139294937

IUPAC(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(C)C)CC3
InChIInChI=1S/C27H28FN3O4/c1-5-27(34)17-8-21-24-15(10-31(21)25(32)16(17)11-35-26(27)33)23-19(29-12(2)3)7-6-14-13(4)18(28)9-20(30-24)22(14)23/h8-9,12,19,29,34H,5-7,10-11H2,1-4H3/t19?,27-/m0/s1
InChIKeyBJIZJJAIKSSOIM-NZVRHLSZSA-N
MW477.54 g/mol
LogP3.51
Rot. Bonds3

About (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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

(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 139294937) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 Name(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 CID139294937
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(C)C)CC3
InChIInChI=1S/C27H28FN3O4/c1-5-27(34)17-8-21-24-15(10-31(21)25(32)16(17)11-35-26(27)33)23-19(29-12(2)3)7-6-14-13(4)18(28)9-20(30-24)22(14)23/h8-9,12,19,29,34H,5-7,10-11H2,1-4H3/t19?,27-/m0/s1
InChIKeyBJIZJJAIKSSOIM-NZVRHLSZSA-N
XLogP3.51
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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;10-ethyl-23-(ethylamino)-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 178033937
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]acetamide
CID 12067229
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]-2,2-dihydroxyacetamide
CID 163483841
(2S)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]-3,3,3-trifluoro-2-methylpropanamide
CID 170093355
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]-3-hydroxy-2-methylpropanamide
CID 170975499
ethane;(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(oxomethylamino)-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;vanadium
CID 178046997
(4S)-5-amino-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]amino]-5-oxopentanoic acid
CID 126512361
3-amino-N-[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]propanamide
CID 126589603
(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(prop-2-enylamino)-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 167273402
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]-5-oxopyrrolidine-2-carboxamide
CID 166119250
3-amino-N-(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl)-2-hydroxypropanamide
CID 174224241
3-amino-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]-2-hydroxypropanamide
CID 170428666

Frequently Asked Questions

What is the IUPAC name of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 139294937) is (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(C)C)CC3.
What is the InChIKey of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 BJIZJJAIKSSOIM-NZVRHLSZSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-5-27(34)17-8-21-24-15(10-31(21)25(32)16(17)11-35-26(27)33)23-19(29-12(2)3)7-6-14-13(4)18(28)9-20(30-24)22(14)23/h8-9,12,19,29,34H,5-7,10-11H2,1-4H3/t19?,27-/m0/s1.
What are the key properties of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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?
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 477.54 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 139294937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).