2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C28H28F2N4O4 — CID 122474062

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(CN5CCOCC5)c4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C28H28F2N4O4/c1-36-22-11-23(37-2)25(30)26(24(22)29)34-16-19-14-32-21(10-20(19)28(3-4-28)27(34)35)18-9-17(12-31-13-18)15-33-5-7-38-8-6-33/h9-14H,3-8,15-16H2,1-2H3
InChIKeyMDUMQYWNCWDCFN-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.85
Rot. Bonds6

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122474062) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID122474062
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(CN5CCOCC5)c4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C28H28F2N4O4/c1-36-22-11-23(37-2)25(30)26(24(22)29)34-16-19-14-32-21(10-20(19)28(3-4-28)27(34)35)18-9-17(12-31-13-18)15-33-5-7-38-8-6-33/h9-14H,3-8,15-16H2,1-2H3
InChIKeyMDUMQYWNCWDCFN-UHFFFAOYSA-N
XLogP3.85
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122474062) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(CN5CCOCC5)c4)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is MDUMQYWNCWDCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-36-22-11-23(37-2)25(30)26(24(22)29)34-16-19-14-32-21(10-20(19)28(3-4-28)27(34)35)18-9-17(12-31-13-18)15-33-5-7-38-8-6-33/h9-14H,3-8,15-16H2,1-2H3.
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 522.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[5-(morpholin-4-ylmethyl)-3-pyridinyl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122474062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).