(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione

C23H23ClFN3O5 — CID 158633948

IUPAC(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3cccc(Cl)c3F)cn2N2C[C@@H]3CCC[C@@H](O3)[C@@H]12
InChIInChI=1S/C23H23ClFN3O5/c1-26-22-17-7-3-5-13(33-17)10-28(22)27-11-14(20(30)21(31)19(27)23(26)32)16(29)9-8-12-4-2-6-15(24)18(12)25/h2,4,6,11,13,17,22,31H,3,5,7-10H2,1H3/t13-,17+,22-/m0/s1
InChIKeyHZNODECOQJGZFT-GZOOOWMASA-N
MW475.90 g/mol
LogP2.46
Rot. Bonds4

About (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione

(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione (PubChem CID 158633948) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione.

Molecular Properties

Compound Name(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione
PubChem CID158633948
Molecular FormulaC23H23ClFN3O5
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3cccc(Cl)c3F)cn2N2C[C@@H]3CCC[C@@H](O3)[C@@H]12
InChIInChI=1S/C23H23ClFN3O5/c1-26-22-17-7-3-5-13(33-17)10-28(22)27-11-14(20(30)21(31)19(27)23(26)32)16(29)9-8-12-4-2-6-15(24)18(12)25/h2,4,6,11,13,17,22,31H,3,5,7-10H2,1H3/t13-,17+,22-/m0/s1
InChIKeyHZNODECOQJGZFT-GZOOOWMASA-N
XLogP2.46
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione
CID 159303511
7-[3-(3-chloro-2-fluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 148779790
(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide
CID 161063512
(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
CID 158598776
(4S,6S)-N-[(3-chloro-2-methylphenyl)methyl]-10-hydroxy-N,4,7-trimethyl-8,11-dioxo-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 170038285
N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,5,12,12a-tetrahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 123862018
(4R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-4-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 159612766
(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
CID 158911665
N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-5,8-dioxo-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 139427034
(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 159553800
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione?
The IUPAC name of (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione (CID 158633948) is (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione.
What is the SMILES notation for (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione?
The canonical SMILES for (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione is CN1C(=O)c2c(O)c(=O)c(C(=O)CCc3cccc(Cl)c3F)cn2N2C[C@@H]3CCC[C@@H](O3)[C@@H]12.
What is the InChIKey of (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione?
The InChIKey is HZNODECOQJGZFT-GZOOOWMASA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c1-26-22-17-7-3-5-13(33-17)10-28(22)27-11-14(20(30)21(31)19(27)23(26)32)16(29)9-8-12-4-2-6-15(24)18(12)25/h2,4,6,11,13,17,22,31H,3,5,7-10H2,1H3/t13-,17+,22-/m0/s1.
What are the key properties of (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione?
(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione has a molecular weight of 475.90 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione is sourced from PubChem (CID 158633948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).