CID 58197101

C27H25ClFN3O — CID 58197101

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)
InChIKeyBOQSEBCICDMPCZ-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.61
Rot. Bonds1

About CID 58197101

CID 58197101 (PubChem CID 58197101) has the molecular formula C27H25ClFN3O and a molecular weight of 461.97 g/mol.

Molecular Properties

Compound NameCID 58197101
PubChem CID58197101
Molecular FormulaC27H25ClFN3O
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)
InChIKeyBOQSEBCICDMPCZ-UHFFFAOYSA-N
XLogP5.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197101?
The IUPAC name of CID 58197101 (CID 58197101) is not available.
What is the SMILES notation for CID 58197101?
The canonical SMILES for CID 58197101 is CN1OC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197101?
The InChIKey is BOQSEBCICDMPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31).
What are the key properties of CID 58197101?
CID 58197101 has a molecular weight of 461.97 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197101 is sourced from PubChem (CID 58197101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).