(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione

C27H28FN3O6 — CID 170074966

IUPAC(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c3c(c1c2CCOC)N(C(C)C)CO3
InChIInChI=1S/C27H28FN3O6/c1-5-27(34)17-8-20-22-15(10-30(20)25(32)16(17)11-36-26(27)33)14(6-7-35-4)21-19(29-22)9-18(28)24-23(21)31(12-37-24)13(2)3/h8-9,13,34H,5-7,10-12H2,1-4H3/t27-/m0/s1
InChIKeyBLQIXXTYELMKMJ-MHZLTWQESA-N
MW509.53 g/mol
LogP2.97
Rot. Bonds5

About (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione

(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione (PubChem CID 170074966) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione.

Molecular Properties

Compound Name(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione
PubChem CID170074966
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c3c(c1c2CCOC)N(C(C)C)CO3
InChIInChI=1S/C27H28FN3O6/c1-5-27(34)17-8-20-22-15(10-30(20)25(32)16(17)11-36-26(27)33)14(6-7-35-4)21-19(29-22)9-18(28)24-23(21)31(12-37-24)13(2)3/h8-9,13,34H,5-7,10-12H2,1-4H3/t27-/m0/s1
InChIKeyBLQIXXTYELMKMJ-MHZLTWQESA-N
XLogP2.97
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione with MolForge

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Related Compounds

(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one
CID 170067651
(18S)-2,5,18-triethyl-10-fluoro-18-hydroxy-8,20-dioxa-5,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
CID 170068760
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(methoxymethyl)-7-methyl-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 171408332
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170219020
(19S)-10,19-diethyl-6,7-difluoro-19-hydroxy-18-methylidene-8-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159026045
(19S)-10-(aminomethyl)-19-ethyl-6,8-difluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170218975
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408325
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-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 176814549
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(3S)-3-hydroxybutyl]-7-methyl-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 171407910
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-(propan-2-ylamino)-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24),22-octaene-5,9-dione
CID 172514785
(19S)-10-[(2S)-2-aminopropyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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 172508576
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 172508450

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione?
The IUPAC name of (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione (CID 170074966) is (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione.
What is the SMILES notation for (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione?
The canonical SMILES for (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c3c(c1c2CCOC)N(C(C)C)CO3.
What is the InChIKey of (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione?
The InChIKey is BLQIXXTYELMKMJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-5-27(34)17-8-20-22-15(10-30(20)25(32)16(17)11-36-26(27)33)14(6-7-35-4)21-19(29-22)9-18(28)24-23(21)31(12-37-24)13(2)3/h8-9,13,34H,5-7,10-12H2,1-4H3/t27-/m0/s1.
What are the key properties of (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione?
(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione has a molecular weight of 509.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione is sourced from PubChem (CID 170074966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).