(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one

C29H32FN3O3 — CID 158317582

IUPAC(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](N)CC4)[C@]1(CC)OC(C)(C)C
InChIInChI=1S/C29H32FN3O3/c1-7-29(36-28(4,5)6)15(3)35-13-18-19(29)10-23-26-17(12-33(23)27(18)34)24-21(31)9-8-16-14(2)20(30)11-22(32-26)25(16)24/h10-11,21H,3,7-9,12-13,31H2,1-2,4-6H3/t21-,29+/m0/s1
InChIKeySCKHTYHMQSUQSF-KCWXNJEJSA-N
MW489.59 g/mol
LogP5.28
Rot. Bonds2

About (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one

(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one (PubChem CID 158317582) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one.

Molecular Properties

Compound Name(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one
PubChem CID158317582
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](N)CC4)[C@]1(CC)OC(C)(C)C
InChIInChI=1S/C29H32FN3O3/c1-7-29(36-28(4,5)6)15(3)35-13-18-19(29)10-23-26-17(12-33(23)27(18)34)24-21(31)9-8-16-14(2)20(30)11-22(32-26)25(16)24/h10-11,21H,3,7-9,12-13,31H2,1-2,4-6H3/t21-,29+/m0/s1
InChIKeySCKHTYHMQSUQSF-KCWXNJEJSA-N
XLogP5.28
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one with MolForge

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Related Compounds

[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate
CID 87667385
23-amino-10-ethyl-18-fluoro-19-methyl-10-nitroso-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 171522594
(10S,23S)-23-amino-10-(2-cyclobutylethyl)-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 167048538
(10S,23S)-23-amino-18-fluoro-19-methyl-10-propyl-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 154980866
(10S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-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 22873366
(10S,23S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-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 167224062
(23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 167050521
(10S,23R)-23-amino-18-chloro-10-ethyl-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 170439952
(10S,23S)-23-amino-19-cyclopropyl-10-ethyl-18-fluoro-10-hydroxy-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 170428688
1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid
CID 178156232
CID 174260907
CID 174260907
(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 159353355

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one?
The IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one (CID 158317582) is (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one.
What is the SMILES notation for (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one?
The canonical SMILES for (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](N)CC4)[C@]1(CC)OC(C)(C)C.
What is the InChIKey of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one?
The InChIKey is SCKHTYHMQSUQSF-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-7-29(36-28(4,5)6)15(3)35-13-18-19(29)10-23-26-17(12-33(23)27(18)34)24-21(31)9-8-16-14(2)20(30)11-22(32-26)25(16)24/h10-11,21H,3,7-9,12-13,31H2,1-2,4-6H3/t21-,29+/m0/s1.
What are the key properties of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one?
(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one has a molecular weight of 489.59 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-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-5-one is sourced from PubChem (CID 158317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).