CID 58197266

C27H22F2N4O — CID 58197266

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2cc(F)c(F)cc2C1
InChIInChI=1S/C27H22F2N4O/c1-33-25(31)32-27(34-33)22-10-18(17-4-2-3-16(9-17)15-30)5-6-20(22)13-26(27)8-7-19-11-23(28)24(29)12-21(19)14-26/h2-6,9-12H,7-8,13-14H2,1H3,(H2,31,32)
InChIKeyNJVVZQHCISHVOM-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.58
Rot. Bonds1

About CID 58197266

CID 58197266 (PubChem CID 58197266) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol.

Molecular Properties

Compound NameCID 58197266
PubChem CID58197266
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2cc(F)c(F)cc2C1
InChIInChI=1S/C27H22F2N4O/c1-33-25(31)32-27(34-33)22-10-18(17-4-2-3-16(9-17)15-30)5-6-20(22)13-26(27)8-7-19-11-23(28)24(29)12-21(19)14-26/h2-6,9-12H,7-8,13-14H2,1H3,(H2,31,32)
InChIKeyNJVVZQHCISHVOM-UHFFFAOYSA-N
XLogP4.58
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 58197591
CID 58197591
CID 118592305
CID 118592305
CID 58197753
CID 58197753
CID 118592440
CID 118592440
CID 58197521
CID 58197521
CID 58197685
CID 58197685
CID 90965406
CID 90965406
CID 58198171
CID 58198171
3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
CID 143944612
CID 58197581
CID 58197581
CID 58424673
CID 58424673
3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
CID 90750075

Frequently Asked Questions

What is the IUPAC name of CID 58197266?
The IUPAC name of CID 58197266 (CID 58197266) is not available.
What is the SMILES notation for CID 58197266?
The canonical SMILES for CID 58197266 is CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2cc(F)c(F)cc2C1.
What is the InChIKey of CID 58197266?
The InChIKey is NJVVZQHCISHVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O/c1-33-25(31)32-27(34-33)22-10-18(17-4-2-3-16(9-17)15-30)5-6-20(22)13-26(27)8-7-19-11-23(28)24(29)12-21(19)14-26/h2-6,9-12H,7-8,13-14H2,1H3,(H2,31,32).
What are the key properties of CID 58197266?
CID 58197266 has a molecular weight of 456.50 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197266 is sourced from PubChem (CID 58197266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).