8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C20H21F2N3O3 — CID 155858188

IUPAC8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1COC2(COCCN(Cc3ccc(F)c(F)c3)C2)CN1c1ccccn1
InChIInChI=1S/C20H21F2N3O3/c21-16-5-4-15(9-17(16)22)10-24-7-8-27-14-20(12-24)13-25(19(26)11-28-20)18-3-1-2-6-23-18/h1-6,9H,7-8,10-14H2
InChIKeyMILVNFTYWKLFKO-UHFFFAOYSA-N
MW389.40 g/mol
LogP1.99
Rot. Bonds3

About 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 155858188) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID155858188
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1COC2(COCCN(Cc3ccc(F)c(F)c3)C2)CN1c1ccccn1
InChIInChI=1S/C20H21F2N3O3/c21-16-5-4-15(9-17(16)22)10-24-7-8-27-14-20(12-24)13-25(19(26)11-28-20)18-3-1-2-6-23-18/h1-6,9H,7-8,10-14H2
InChIKeyMILVNFTYWKLFKO-UHFFFAOYSA-N
XLogP1.99
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 155858188) is 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is O=C1COC2(COCCN(Cc3ccc(F)c(F)c3)C2)CN1c1ccccn1.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is MILVNFTYWKLFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c21-16-5-4-15(9-17(16)22)10-24-7-8-27-14-20(12-24)13-25(19(26)11-28-20)18-3-1-2-6-23-18/h1-6,9H,7-8,10-14H2.
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 389.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 155858188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).