(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

C17H17Cl2N5O5 — CID 155925038

IUPAC(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4nn(C)c(Cl)c4Cl)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C17H17Cl2N5O5/c1-7-6-29-10-5-23-4-8(13(25)14(26)12(23)17(28)24(7)10)16(27)20-3-9-11(18)15(19)22(2)21-9/h4,7,10,12H,3,5-6H2,1-2H3,(H,20,27)/t7-,10+,12?/m0/s1
InChIKeyGEINUHLXFQNKOI-GPSXECJKSA-N
MW442.26 g/mol
LogP-0.36
Rot. Bonds3

About (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (PubChem CID 155925038) has the molecular formula C17H17Cl2N5O5 and a molecular weight of 442.26 g/mol. Its IUPAC name is (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155925038
Molecular FormulaC17H17Cl2N5O5
Molecular Weight442.26 g/mol
Exact Mass441.06
IUPAC Name(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4nn(C)c(Cl)c4Cl)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C17H17Cl2N5O5/c1-7-6-29-10-5-23-4-8(13(25)14(26)12(23)17(28)24(7)10)16(27)20-3-9-11(18)15(19)22(2)21-9/h4,7,10,12H,3,5-6H2,1-2H3,(H,20,27)/t7-,10+,12?/m0/s1
InChIKeyGEINUHLXFQNKOI-GPSXECJKSA-N
XLogP-0.36
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The IUPAC name of (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155925038) is (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.
What is the SMILES notation for (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The canonical SMILES for (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4nn(C)c(Cl)c4Cl)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The InChIKey is GEINUHLXFQNKOI-GPSXECJKSA-N. The full InChI is InChI=1S/C17H17Cl2N5O5/c1-7-6-29-10-5-23-4-8(13(25)14(26)12(23)17(28)24(7)10)16(27)20-3-9-11(18)15(19)22(2)21-9/h4,7,10,12H,3,5-6H2,1-2H3,(H,20,27)/t7-,10+,12?/m0/s1.
What are the key properties of (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide has a molecular weight of 442.26 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is sourced from PubChem (CID 155925038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).