CID 67979449

C25H28FN3O2 — CID 67979449

IUPAC—
SMILESCOc1ccc(F)c(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C25H28FN3O2/c1-15-23(27)29-25(28-15)21-12-16(20-13-19(31-3)6-7-22(20)26)4-5-17(21)14-24(25)10-8-18(30-2)9-11-24/h4-7,12-13,18H,8-11,14H2,1-3H3,(H2,27,29)/t18?,24?,25-/m0/s1
InChIKeyJJDMMVKGGCIWNE-VHNLKAGOSA-N
MW421.52 g/mol
LogP4.62
Rot. Bonds3

About CID 67979449

CID 67979449 (PubChem CID 67979449) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol.

Molecular Properties

Compound NameCID 67979449
PubChem CID67979449
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name—
SMILESCOc1ccc(F)c(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C25H28FN3O2/c1-15-23(27)29-25(28-15)21-12-16(20-13-19(31-3)6-7-22(20)26)4-5-17(21)14-24(25)10-8-18(30-2)9-11-24/h4-7,12-13,18H,8-11,14H2,1-3H3,(H2,27,29)/t18?,24?,25-/m0/s1
InChIKeyJJDMMVKGGCIWNE-VHNLKAGOSA-N
XLogP4.62
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 67979449?
The IUPAC name of CID 67979449 (CID 67979449) is not available.
What is the SMILES notation for CID 67979449?
The canonical SMILES for CID 67979449 is COc1ccc(F)c(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 67979449?
The InChIKey is JJDMMVKGGCIWNE-VHNLKAGOSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-15-23(27)29-25(28-15)21-12-16(20-13-19(31-3)6-7-22(20)26)4-5-17(21)14-24(25)10-8-18(30-2)9-11-24/h4-7,12-13,18H,8-11,14H2,1-3H3,(H2,27,29)/t18?,24?,25-/m0/s1.
What are the key properties of CID 67979449?
CID 67979449 has a molecular weight of 421.52 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67979449 is sourced from PubChem (CID 67979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).