N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide

C25H26FN5O4 — CID 143310871

IUPACN-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide
SMILESCCNC(=O)C(=O)c1c[nH]c2nc3c(cc12)C(=O)N1C(O3)[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C25H26FN5O4/c1-4-27-22(33)20(32)19-10-28-21-17(19)9-18-23(29-21)35-25-14(3)30(11-13(2)31(25)24(18)34)12-15-5-7-16(26)8-6-15/h5-10,13-14,25H,4,11-12H2,1-3H3,(H,27,33)(H,28,29)/t13-,14+,25?/m1/s1
InChIKeyZYQYUCJLYYQRTE-QFYUUZNTSA-N
MW479.51 g/mol
LogP2.47
Rot. Bonds5

About N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide

N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide (PubChem CID 143310871) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide
PubChem CID143310871
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC NameN-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide
SMILESCCNC(=O)C(=O)c1c[nH]c2nc3c(cc12)C(=O)N1C(O3)[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C25H26FN5O4/c1-4-27-22(33)20(32)19-10-28-21-17(19)9-18-23(29-21)35-25-14(3)30(11-13(2)31(25)24(18)34)12-15-5-7-16(26)8-6-15/h5-10,13-14,25H,4,11-12H2,1-3H3,(H,27,33)(H,28,29)/t13-,14+,25?/m1/s1
InChIKeyZYQYUCJLYYQRTE-QFYUUZNTSA-N
XLogP2.47
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide with MolForge

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Related Compounds

Bms-378806
CID 5495818
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
CID 16758225
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10027534
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25030803
3-fluoro-N,N-dimethyl-4-[[4-morpholin-4-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]benzamide
CID 89996437
1-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(3-hydroxypyrrolidin-1-yl)ethane-1,2-dione
CID 44426980
[2-(2-Fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56658320
(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,8-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 168298885
(S)-(5-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)pyridin-2-yl)(morpholino)methanone
CID 117910894
[2-(5-Fluoro-2-methylphenoxy)-1-phenyl-4-propylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide?
The IUPAC name of N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide (CID 143310871) is N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide?
The canonical SMILES for N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide is CCNC(=O)C(=O)c1c[nH]c2nc3c(cc12)C(=O)N1C(O3)[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide?
The InChIKey is ZYQYUCJLYYQRTE-QFYUUZNTSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-4-27-22(33)20(32)19-10-28-21-17(19)9-18-23(29-21)35-25-14(3)30(11-13(2)31(25)24(18)34)12-15-5-7-16(26)8-6-15/h5-10,13-14,25H,4,11-12H2,1-3H3,(H,27,33)(H,28,29)/t13-,14+,25?/m1/s1.
What are the key properties of N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide?
N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide has a molecular weight of 479.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4S,7R)-5-[(4-fluorophenyl)methyl]-4,7-dimethyl-9-oxo-2-oxa-5,8,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-13-yl]-2-oxoacetamide is sourced from PubChem (CID 143310871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).