CID 41020479

C28H21FN4O5 — CID 41020479

IUPAC—
SMILESO=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H21FN4O5/c29-16-10-11-21-19(14-16)28(26(36)31-21)27(18-7-1-2-8-20(18)30-25(27)35)23(22-9-4-12-32(22)28)24(34)15-5-3-6-17(13-15)33(37)38/h1-3,5-8,10-11,13-14,22-23H,4,9,12H2,(H,30,35)(H,31,36)/t22-,23-,27-,28+/m0/s1
InChIKeyJFQBHQHEJPOBSJ-PTRUDAKASA-N
MW512.50 g/mol
LogP3.75
Rot. Bonds3

About CID 41020479

CID 41020479 (PubChem CID 41020479) has the molecular formula C28H21FN4O5 and a molecular weight of 512.50 g/mol.

Molecular Properties

Compound NameCID 41020479
PubChem CID41020479
Molecular FormulaC28H21FN4O5
Molecular Weight512.50 g/mol
Exact Mass512.15
IUPAC Name—
SMILESO=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H21FN4O5/c29-16-10-11-21-19(14-16)28(26(36)31-21)27(18-7-1-2-8-20(18)30-25(27)35)23(22-9-4-12-32(22)28)24(34)15-5-3-6-17(13-15)33(37)38/h1-3,5-8,10-11,13-14,22-23H,4,9,12H2,(H,30,35)(H,31,36)/t22-,23-,27-,28+/m0/s1
InChIKeyJFQBHQHEJPOBSJ-PTRUDAKASA-N
XLogP3.75
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 41020479?
The IUPAC name of CID 41020479 (CID 41020479) is not available.
What is the SMILES notation for CID 41020479?
The canonical SMILES for CID 41020479 is O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 41020479?
The InChIKey is JFQBHQHEJPOBSJ-PTRUDAKASA-N. The full InChI is InChI=1S/C28H21FN4O5/c29-16-10-11-21-19(14-16)28(26(36)31-21)27(18-7-1-2-8-20(18)30-25(27)35)23(22-9-4-12-32(22)28)24(34)15-5-3-6-17(13-15)33(37)38/h1-3,5-8,10-11,13-14,22-23H,4,9,12H2,(H,30,35)(H,31,36)/t22-,23-,27-,28+/m0/s1.
What are the key properties of CID 41020479?
CID 41020479 has a molecular weight of 512.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 41020479 is sourced from PubChem (CID 41020479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).