CID 72703623

C21H28FN3O2 — CID 72703623

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(C)F)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H28FN3O2/c1-13(22)12-27-17-5-4-15-11-20(8-6-16(26-3)7-9-20)21(18(15)10-17)24-14(2)19(23)25-21/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H2,23,25)
InChIKeyWEHAHFRWAHYPCU-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.54
Rot. Bonds4

About CID 72703623

CID 72703623 (PubChem CID 72703623) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol.

Molecular Properties

Compound NameCID 72703623
PubChem CID72703623
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(C)F)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H28FN3O2/c1-13(22)12-27-17-5-4-15-11-20(8-6-16(26-3)7-9-20)21(18(15)10-17)24-14(2)19(23)25-21/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H2,23,25)
InChIKeyWEHAHFRWAHYPCU-UHFFFAOYSA-N
XLogP3.54
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 72703623?
The IUPAC name of CID 72703623 (CID 72703623) is not available.
What is the SMILES notation for CID 72703623?
The canonical SMILES for CID 72703623 is COC1CCC2(CC1)Cc1ccc(OCC(C)F)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of CID 72703623?
The InChIKey is WEHAHFRWAHYPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-13(22)12-27-17-5-4-15-11-20(8-6-16(26-3)7-9-20)21(18(15)10-17)24-14(2)19(23)25-21/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H2,23,25).
What are the key properties of CID 72703623?
CID 72703623 has a molecular weight of 373.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72703623 is sourced from PubChem (CID 72703623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).