(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione

C26H31F2N3O4 — CID 147660912

IUPAC(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
SMILESO=C1c2c(O)c(=O)c(CCCc3ccc(F)cc3F)cn2C[C@H]2N(CCO)C[C@@H]3CCCC[C@@H]3N12
InChIInChI=1S/C26H31F2N3O4/c27-19-9-8-16(20(28)12-19)5-3-6-18-14-30-15-22-29(10-11-32)13-17-4-1-2-7-21(17)31(22)26(35)23(30)25(34)24(18)33/h8-9,12,14,17,21-22,32,34H,1-7,10-11,13,15H2/t17-,21-,22-/m0/s1
InChIKeyGLIMUEMFSXCVRZ-HSQYWUDLSA-N
MW487.55 g/mol
LogP2.66
Rot. Bonds6

About (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione

(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione (PubChem CID 147660912) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione.

Molecular Properties

Compound Name(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
PubChem CID147660912
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Name(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
SMILESO=C1c2c(O)c(=O)c(CCCc3ccc(F)cc3F)cn2C[C@H]2N(CCO)C[C@@H]3CCCC[C@@H]3N12
InChIInChI=1S/C26H31F2N3O4/c27-19-9-8-16(20(28)12-19)5-3-6-18-14-30-15-22-29(10-11-32)13-17-4-1-2-7-21(17)31(22)26(35)23(30)25(34)24(18)33/h8-9,12,14,17,21-22,32,34H,1-7,10-11,13,15H2/t17-,21-,22-/m0/s1
InChIKeyGLIMUEMFSXCVRZ-HSQYWUDLSA-N
XLogP2.66
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158249528
(2S,10S)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-9-(2-methylpropyl)-15,18-dioxo-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 134378972
(2S,7R,10R)-14-[3-(2,4-difluorophenyl)propanoyl]-16-hydroxy-9-oxa-1,12-diazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 148937723
(1R,7R)-15-[3-(2,4-difluorophenyl)propanoyl]-13-hydroxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-11,14-dione
CID 148787669
(1R,11S,16S)-5-[3-(2,4-difluorophenyl)propanoyl]-7-hydroxy-3,10,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-6,9-dione
CID 161009231
(6R)-6-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-thia-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 155306473
(10S,15S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 148738762
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 149086587
(3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138204
(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
(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
CID 155306477
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708

Frequently Asked Questions

What is the IUPAC name of (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione?
The IUPAC name of (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione (CID 147660912) is (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione.
What is the SMILES notation for (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione?
The canonical SMILES for (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione is O=C1c2c(O)c(=O)c(CCCc3ccc(F)cc3F)cn2C[C@H]2N(CCO)C[C@@H]3CCCC[C@@H]3N12.
What is the InChIKey of (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione?
The InChIKey is GLIMUEMFSXCVRZ-HSQYWUDLSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c27-19-9-8-16(20(28)12-19)5-3-6-18-14-30-15-22-29(10-11-32)13-17-4-1-2-7-21(17)31(22)26(35)23(30)25(34)24(18)33/h8-9,12,14,17,21-22,32,34H,1-7,10-11,13,15H2/t17-,21-,22-/m0/s1.
What are the key properties of (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione?
(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione has a molecular weight of 487.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione is sourced from PubChem (CID 147660912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).