7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one

C25H22F2N2O2 — CID 87057492

IUPAC7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC1(CCC1)CC2=O
InChIInChI=1S/C25H22F2N2O2/c1-15-10-18-23(30)12-25(8-3-9-25)31-24(18)11-17(15)22-7-6-16(13-29-22)28-14-19-20(26)4-2-5-21(19)27/h2,4-7,10-11,13,28H,3,8-9,12,14H2,1H3
InChIKeyHONNGIDSWRIEEN-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.84
Rot. Bonds4

About 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one

7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one (PubChem CID 87057492) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one.

Molecular Properties

Compound Name7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one
PubChem CID87057492
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one
SMILESCc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC1(CCC1)CC2=O
InChIInChI=1S/C25H22F2N2O2/c1-15-10-18-23(30)12-25(8-3-9-25)31-24(18)11-17(15)22-7-6-16(13-29-22)28-14-19-20(26)4-2-5-21(19)27/h2,4-7,10-11,13,28H,3,8-9,12,14H2,1H3
InChIKeyHONNGIDSWRIEEN-UHFFFAOYSA-N
XLogP5.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one?
The IUPAC name of 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one (CID 87057492) is 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one.
What is the SMILES notation for 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one?
The canonical SMILES for 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one is Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC1(CCC1)CC2=O.
What is the InChIKey of 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one?
The InChIKey is HONNGIDSWRIEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-15-10-18-23(30)12-25(8-3-9-25)31-24(18)11-17(15)22-7-6-16(13-29-22)28-14-19-20(26)4-2-5-21(19)27/h2,4-7,10-11,13,28H,3,8-9,12,14H2,1H3.
What are the key properties of 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one?
7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one has a molecular weight of 420.46 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-6-methylspiro[3H-chromene-2,1'-cyclobutane]-4-one is sourced from PubChem (CID 87057492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).