1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone

C31H36F2N2O5 — CID 131801048

IUPAC1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C31H36F2N2O5/c1-27(2)39-26-12-22-21-10-5-18-11-23-17(15-34-35(23)20-8-6-19(32)7-9-20)13-28(18,3)30(21,33)24(37)14-29(22,4)31(26,40-27)25(38)16-36/h6-9,11,15,21-22,24,26,36-37H,5,10,12-14,16H2,1-4H3/t21-,22-,24-,26+,28-,29-,30-,31+/m0/s1
InChIKeyLJIPTICMFNWNMY-SMIFCPINSA-N
MW554.63 g/mol
LogP4.32
Rot. Bonds3

About 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone

1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone (PubChem CID 131801048) has the molecular formula C31H36F2N2O5 and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
PubChem CID131801048
Molecular FormulaC31H36F2N2O5
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Name1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C31H36F2N2O5/c1-27(2)39-26-12-22-21-10-5-18-11-23-17(15-34-35(23)20-8-6-19(32)7-9-20)13-28(18,3)30(21,33)24(37)14-29(22,4)31(26,40-27)25(38)16-36/h6-9,11,15,21-22,24,26,36-37H,5,10,12-14,16H2,1-4H3/t21-,22-,24-,26+,28-,29-,30-,31+/m0/s1
InChIKeyLJIPTICMFNWNMY-SMIFCPINSA-N
XLogP4.32
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
CID 59810344
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate;(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
CID 88714682
(1S,2S,8R,9S,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 129010256
(1S,2S,4R,8S,9S,11R,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 51397560
S-(fluoromethyl) 1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 91314701
(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-bis(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 121231051
1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone
CID 58701652
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;propanal
CID 88833989
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 78168983
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 67714591
(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 59526535
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 56840847

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone (CID 131801048) is 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
The InChIKey is LJIPTICMFNWNMY-SMIFCPINSA-N. The full InChI is InChI=1S/C31H36F2N2O5/c1-27(2)39-26-12-22-21-10-5-18-11-23-17(15-34-35(23)20-8-6-19(32)7-9-20)13-28(18,3)30(21,33)24(37)14-29(22,4)31(26,40-27)25(38)16-36/h6-9,11,15,21-22,24,26,36-37H,5,10,12-14,16H2,1-4H3/t21-,22-,24-,26+,28-,29-,30-,31+/m0/s1.
What are the key properties of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone has a molecular weight of 554.63 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone is sourced from PubChem (CID 131801048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).