N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C16H15Cl2N5O5 — CID 167013707

IUPACN-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCn1nc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCOC2C3)c(Cl)c1Cl
InChIInChI=1S/C16H15Cl2N5O5/c1-21-14(18)10(17)8(20-21)4-19-15(26)7-5-22-6-9-23(2-3-28-9)16(27)11(22)13(25)12(7)24/h5,9,25H,2-4,6H2,1H3,(H,19,26)
InChIKeyVXJYHBTVAGWQTJ-UHFFFAOYSA-N
MW428.23 g/mol
LogP0.34
Rot. Bonds3

About N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 167013707) has the molecular formula C16H15Cl2N5O5 and a molecular weight of 428.23 g/mol. Its IUPAC name is N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID167013707
Molecular FormulaC16H15Cl2N5O5
Molecular Weight428.23 g/mol
Exact Mass427.05
IUPAC NameN-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCn1nc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCOC2C3)c(Cl)c1Cl
InChIInChI=1S/C16H15Cl2N5O5/c1-21-14(18)10(17)8(20-21)4-19-15(26)7-5-22-6-9-23(2-3-28-9)16(27)11(22)13(25)12(7)24/h5,9,25H,2-4,6H2,1H3,(H,19,26)
InChIKeyVXJYHBTVAGWQTJ-UHFFFAOYSA-N
XLogP0.34
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide with MolForge

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Related Compounds

10-hydroxy-8,11-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 167013523
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
N-[(3,5-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357729
N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357717
(3S,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 102584023
(3S)-N-[(3,5-difluoro-4-pyridinyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 167013504
(3S,7R)-N-(furan-3-ylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71592941
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
(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 163204720
(3S,7R)-N-(cyclohexylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 118592022
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 167013707) is N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is Cn1nc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCOC2C3)c(Cl)c1Cl.
What is the InChIKey of N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is VXJYHBTVAGWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O5/c1-21-14(18)10(17)8(20-21)4-19-15(26)7-5-22-6-9-23(2-3-28-9)16(27)11(22)13(25)12(7)24/h5,9,25H,2-4,6H2,1H3,(H,19,26).
What are the key properties of N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 428.23 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 167013707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).