(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

C21H22F2N4O4 — CID 158338648

IUPAC(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CCNC[C@@H]12
InChIInChI=1S/C21H22F2N4O4/c1-2-25-17-10-24-7-8-26(17)27-11-14(19(29)20(30)18(27)21(25)31)16(28)6-4-12-3-5-13(22)9-15(12)23/h3,5,9,11,17,24,30H,2,4,6-8,10H2,1H3/t17-/m0/s1
InChIKeyLVSRZZUKBNAMFU-KRWDZBQOSA-N
MW432.43 g/mol
LogP0.99
Rot. Bonds5

About (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

(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 (PubChem CID 158338648) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158338648
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CCNC[C@@H]12
InChIInChI=1S/C21H22F2N4O4/c1-2-25-17-10-24-7-8-26(17)27-11-14(19(29)20(30)18(27)21(25)31)16(28)6-4-12-3-5-13(22)9-15(12)23/h3,5,9,11,17,24,30H,2,4,6-8,10H2,1H3/t17-/m0/s1
InChIKeyLVSRZZUKBNAMFU-KRWDZBQOSA-N
XLogP0.99
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158042480
(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,12S,16R)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-5,8-dione
CID 159590387
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
CID 157062820
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 162170932
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
(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
7-[3-(2,4-difluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 157162114
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2N2CCNC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is LVSRZZUKBNAMFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-2-25-17-10-24-7-8-26(17)27-11-14(19(29)20(30)18(27)21(25)31)16(28)6-4-12-3-5-13(22)9-15(12)23/h3,5,9,11,17,24,30H,2,4,6-8,10H2,1H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158338648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).