4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one

C20H26F2N2O3 — CID 68911050

IUPAC4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(F)c(F)c2N1CCCN1CCC(OCC2CC2)CC1
InChIInChI=1S/C20H26F2N2O3/c21-16-4-5-17-20(19(16)22)24(18(25)13-27-17)9-1-8-23-10-6-15(7-11-23)26-12-14-2-3-14/h4-5,14-15H,1-3,6-13H2
InChIKeyJXNBMQVOEFEMCO-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.97
Rot. Bonds7

About 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one

4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one (PubChem CID 68911050) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one
PubChem CID68911050
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(F)c(F)c2N1CCCN1CCC(OCC2CC2)CC1
InChIInChI=1S/C20H26F2N2O3/c21-16-4-5-17-20(19(16)22)24(18(25)13-27-17)9-1-8-23-10-6-15(7-11-23)26-12-14-2-3-14/h4-5,14-15H,1-3,6-13H2
InChIKeyJXNBMQVOEFEMCO-UHFFFAOYSA-N
XLogP2.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
1-[1-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 23641881
10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
CID 68555751
4-(3-aminopropyl)-5,7-difluoro-1,4-benzoxazin-3-one
CID 84630179
6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
CID 10216599
6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 58483740
4-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 62705176
4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 12992366
4-(2-bromoethoxy)-1-(3-fluoropropyl)piperidine
CID 82691461
4-(2-bromoethoxy)-1-(3-phenoxypropyl)piperidine
CID 82702024
4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346275
4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 119662071

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one (CID 68911050) is 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one is O=C1COc2ccc(F)c(F)c2N1CCCN1CCC(OCC2CC2)CC1.
What is the InChIKey of 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one?
The InChIKey is JXNBMQVOEFEMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c21-16-4-5-17-20(19(16)22)24(18(25)13-27-17)9-1-8-23-10-6-15(7-11-23)26-12-14-2-3-14/h4-5,14-15H,1-3,6-13H2.
What are the key properties of 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one?
4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one has a molecular weight of 380.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-5,6-difluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 68911050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).