4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride

C28H23ClFN5O4 — CID 146554304

IUPAC4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride
SMILESO=C1NC(=O)C(c2cn3c4c(c(C5CCN(C(=O)Cl)CC5)c(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C28H23ClFN5O4/c29-28(38)34-8-5-14(6-9-34)21-17-12-31-7-10-35-13-18(16(25(17)35)11-19(21)30)22-23(27(37)32-26(22)36)24-15-3-1-2-4-20(15)39-33-24/h1-4,11,13-14,31H,5-10,12H2,(H,32,36,37)
InChIKeyCKGVJXXIBXHSRU-UHFFFAOYSA-N
MW547.97 g/mol
LogP4.13
Rot. Bonds3

About 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride

4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride (PubChem CID 146554304) has the molecular formula C28H23ClFN5O4 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride.

Molecular Properties

Compound Name4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride
PubChem CID146554304
Molecular FormulaC28H23ClFN5O4
Molecular Weight547.97 g/mol
Exact Mass547.14
IUPAC Name4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride
SMILESO=C1NC(=O)C(c2cn3c4c(c(C5CCN(C(=O)Cl)CC5)c(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C28H23ClFN5O4/c29-28(38)34-8-5-14(6-9-34)21-17-12-31-7-10-35-13-18(16(25(17)35)11-19(21)30)22-23(27(37)32-26(22)36)24-15-3-1-2-4-20(15)39-33-24/h1-4,11,13-14,31H,5-10,12H2,(H,32,36,37)
InChIKeyCKGVJXXIBXHSRU-UHFFFAOYSA-N
XLogP4.13
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride?
The IUPAC name of 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride (CID 146554304) is 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride.
What is the SMILES notation for 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride?
The canonical SMILES for 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride is O=C1NC(=O)C(c2cn3c4c(c(C5CCN(C(=O)Cl)CC5)c(F)cc24)CNCC3)=C1c1noc2ccccc12.
What is the InChIKey of 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride?
The InChIKey is CKGVJXXIBXHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O4/c29-28(38)34-8-5-14(6-9-34)21-17-12-31-7-10-35-13-18(16(25(17)35)11-19(21)30)22-23(27(37)32-26(22)36)24-15-3-1-2-4-20(15)39-33-24/h1-4,11,13-14,31H,5-10,12H2,(H,32,36,37).
What are the key properties of 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride?
4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride has a molecular weight of 547.97 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-7-yl]piperidine-1-carbonyl chloride is sourced from PubChem (CID 146554304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).