(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C25H24ClF2N3O5 — CID 155217644

IUPAC(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC=CCC[C@]12Cn3cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c3C(=O)N1[C@H](C=C)CCO2
InChIInChI=1S/C25H24ClF2N3O5/c1-3-5-9-25-13-30-12-16(23(34)29-11-14-6-7-17(27)18(26)19(14)28)21(32)22(33)20(30)24(35)31(25)15(4-2)8-10-36-25/h3-4,6-7,12,15,33H,1-2,5,8-11,13H2,(H,29,34)/t15-,25+/m1/s1
InChIKeyQDYZTJIGKOCMND-BZQUYTCOSA-N
MW519.93 g/mol
LogP3.51
Rot. Bonds7

About (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 155217644) has the molecular formula C25H24ClF2N3O5 and a molecular weight of 519.93 g/mol. Its IUPAC name is (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID155217644
Molecular FormulaC25H24ClF2N3O5
Molecular Weight519.93 g/mol
Exact Mass519.14
IUPAC Name(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC=CCC[C@]12Cn3cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c3C(=O)N1[C@H](C=C)CCO2
InChIInChI=1S/C25H24ClF2N3O5/c1-3-5-9-25-13-30-12-16(23(34)29-11-14-6-7-17(27)18(26)19(14)28)21(32)22(33)20(30)24(35)31(25)15(4-2)8-10-36-25/h3-4,6-7,12,15,33H,1-2,5,8-11,13H2,(H,29,34)/t15-,25+/m1/s1
InChIKeyQDYZTJIGKOCMND-BZQUYTCOSA-N
XLogP3.51
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.93
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide
CID 122597316
(3S,10R,18R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-ethenyl-15-hydroxy-14,17-dioxo-4-oxa-1,11-diazatetracyclo[8.7.1.05,18.011,16]octadeca-12,15-diene-13-carboxamide
CID 138527566
N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide
CID 138527515
(1S,11R,12R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311709
N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 163726622
(1R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-13,13-difluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145776
(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
CID 129094872
(4R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-2-[(3R)-5-hydroxypent-1-en-3-yl]-1,8-dioxo-4-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 137448317
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
(1S,10R,13R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-12-oxa-2,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-3,6-diene-4-carboxamide
CID 129065896
(9R,11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-9-(methoxymethyl)-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 122597309
N-[(3-chloro-2,4-difluorophenyl)methyl]-3-ethyl-9-hydroxy-4-[2-(1-methylcyclopropyl)ethyl]-1,8-dioxo-2-propyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 138527567

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 155217644) is (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C=CCC[C@]12Cn3cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c3C(=O)N1[C@H](C=C)CCO2.
What is the InChIKey of (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is QDYZTJIGKOCMND-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H24ClF2N3O5/c1-3-5-9-25-13-30-12-16(23(34)29-11-14-6-7-17(27)18(26)19(14)28)21(32)22(33)20(30)24(35)31(25)15(4-2)8-10-36-25/h3-4,6-7,12,15,33H,1-2,5,8-11,13H2,(H,29,34)/t15-,25+/m1/s1.
What are the key properties of (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 519.93 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 155217644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).