CID 163488693

C27H23F3N3O6+ — CID 163488693

IUPAC—
SMILESCCOC(=O)C1=CN(c2ccc3c(c2)COC(=O)N3C)C(=O)[N+]2(C[C@@]23CCc2c(C(F)(F)F)cccc23)C1=O
InChIInChI=1S/C27H23F3N3O6/c1-3-38-23(35)18-12-32(16-7-8-21-15(11-16)13-39-25(37)31(21)2)24(36)33(22(18)34)14-26(33)10-9-17-19(26)5-4-6-20(17)27(28,29)30/h4-8,11-12H,3,9-10,13-14H2,1-2H3/q+1/t26-,33?/m1/s1
InChIKeyMBVPFFCRBDYNQW-UOQVMRJOSA-N
MW542.49 g/mol
LogP4.38
Rot. Bonds3

About CID 163488693

CID 163488693 (PubChem CID 163488693) has the molecular formula C27H23F3N3O6+ and a molecular weight of 542.49 g/mol.

Molecular Properties

Compound NameCID 163488693
PubChem CID163488693
Molecular FormulaC27H23F3N3O6+
Molecular Weight542.49 g/mol
Exact Mass542.15
IUPAC Name—
SMILESCCOC(=O)C1=CN(c2ccc3c(c2)COC(=O)N3C)C(=O)[N+]2(C[C@@]23CCc2c(C(F)(F)F)cccc23)C1=O
InChIInChI=1S/C27H23F3N3O6/c1-3-38-23(35)18-12-32(16-7-8-21-15(11-16)13-39-25(37)31(21)2)24(36)33(22(18)34)14-26(33)10-9-17-19(26)5-4-6-20(17)27(28,29)30/h4-8,11-12H,3,9-10,13-14H2,1-2H3/q+1/t26-,33?/m1/s1
InChIKeyMBVPFFCRBDYNQW-UOQVMRJOSA-N
XLogP4.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163488693?
The IUPAC name of CID 163488693 (CID 163488693) is not available.
What is the SMILES notation for CID 163488693?
The canonical SMILES for CID 163488693 is CCOC(=O)C1=CN(c2ccc3c(c2)COC(=O)N3C)C(=O)[N+]2(C[C@@]23CCc2c(C(F)(F)F)cccc23)C1=O.
What is the InChIKey of CID 163488693?
The InChIKey is MBVPFFCRBDYNQW-UOQVMRJOSA-N. The full InChI is InChI=1S/C27H23F3N3O6/c1-3-38-23(35)18-12-32(16-7-8-21-15(11-16)13-39-25(37)31(21)2)24(36)33(22(18)34)14-26(33)10-9-17-19(26)5-4-6-20(17)27(28,29)30/h4-8,11-12H,3,9-10,13-14H2,1-2H3/q+1/t26-,33?/m1/s1.
What are the key properties of CID 163488693?
CID 163488693 has a molecular weight of 542.49 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163488693 is sourced from PubChem (CID 163488693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).