(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione

C24H28FN3O5 — CID 159914440

IUPAC(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione
SMILESCOC[C@@H]1CC[C@H]2N(C(C)C)C(=O)c3c(O)c(=O)c(C(=O)CCc4ccccc4F)cn3N12
InChIInChI=1S/C24H28FN3O5/c1-14(2)27-20-11-9-16(13-33-3)28(20)26-12-17(22(30)23(31)21(26)24(27)32)19(29)10-8-15-6-4-5-7-18(15)25/h4-7,12,14,16,20,31H,8-11,13H2,1-3H3/t16-,20-/m0/s1
InChIKeyNXPFPWWILPWNPV-JXFKEZNVSA-N
MW457.50 g/mol
LogP2.45
Rot. Bonds7

About (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione

(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione (PubChem CID 159914440) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione
PubChem CID159914440
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione
SMILESCOC[C@@H]1CC[C@H]2N(C(C)C)C(=O)c3c(O)c(=O)c(C(=O)CCc4ccccc4F)cn3N12
InChIInChI=1S/C24H28FN3O5/c1-14(2)27-20-11-9-16(13-33-3)28(20)26-12-17(22(30)23(31)21(26)24(27)32)19(29)10-8-15-6-4-5-7-18(15)25/h4-7,12,14,16,20,31H,8-11,13H2,1-3H3/t16-,20-/m0/s1
InChIKeyNXPFPWWILPWNPV-JXFKEZNVSA-N
XLogP2.45
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159999564
(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
(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
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158338648
(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
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 158428990
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158042480
(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
N-[2-[7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]ethyl]-N-methylacetamide
CID 148971316
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 147646990
(2'S,4S)-2-ethyl-7-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)spiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158571289
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione?
The IUPAC name of (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione (CID 159914440) is (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione is COC[C@@H]1CC[C@H]2N(C(C)C)C(=O)c3c(O)c(=O)c(C(=O)CCc4ccccc4F)cn3N12.
What is the InChIKey of (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione?
The InChIKey is NXPFPWWILPWNPV-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-14(2)27-20-11-9-16(13-33-3)28(20)26-12-17(22(30)23(31)21(26)24(27)32)19(29)10-8-15-6-4-5-7-18(15)25/h4-7,12,14,16,20,31H,8-11,13H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione?
(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione has a molecular weight of 457.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 159914440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).