5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one

C27H22F2N4O2 — CID 140837113

IUPAC5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccc5oc(=O)[nH]c5c4)cc23)CC1
InChIInChI=1S/C27H22F2N4O2/c28-18-9-17(10-19(29)13-18)22-14-31-23-3-1-15(16-2-4-25-24(12-16)32-27(34)35-25)11-21(23)26(22)33-7-5-20(30)6-8-33/h1-4,9-14,20H,5-8,30H2,(H,32,34)
InChIKeyRJSXUDOXZZKYJT-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.21
Rot. Bonds3

About 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one

5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 140837113) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one
PubChem CID140837113
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccc5oc(=O)[nH]c5c4)cc23)CC1
InChIInChI=1S/C27H22F2N4O2/c28-18-9-17(10-19(29)13-18)22-14-31-23-3-1-15(16-2-4-25-24(12-16)32-27(34)35-25)11-21(23)26(22)33-7-5-20(30)6-8-33/h1-4,9-14,20H,5-8,30H2,(H,32,34)
InChIKeyRJSXUDOXZZKYJT-UHFFFAOYSA-N
XLogP5.21
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

7-{4-[4-(4-Fluoro-phenyl)-pyridin-2-ylmethyl]-piperazin-1-yl}-3H-benzooxazol-2-one
CID 15410410
7-{4-[2-(4-Fluoro-phenyl)-pyridin-4-ylmethyl]-piperazin-1-yl}-3H-benzooxazol-2-one
CID 15410404
9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780380
8-(6-Methylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-2-one
CID 155233745
6-Methyl-3-[2-[7-(3-morpholin-4-ylpropylamino)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one
CID 127030935
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140836918
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140836992
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 140837036
6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one
CID 163290906
(8-quinolin-8-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) N-[5-(diethylamino)pentan-2-yl]carbamate
CID 155554085
3-[(4-fluorophenyl)methyl]-6-(1H-indol-5-yl)-1,3-benzoxazol-2-one
CID 168281166
(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile
CID 155249661

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one (CID 140837113) is 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one is NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccc5oc(=O)[nH]c5c4)cc23)CC1.
What is the InChIKey of 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RJSXUDOXZZKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c28-18-9-17(10-19(29)13-18)22-14-31-23-3-1-15(16-2-4-25-24(12-16)32-27(34)35-25)11-21(23)26(22)33-7-5-20(30)6-8-33/h1-4,9-14,20H,5-8,30H2,(H,32,34).
What are the key properties of 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one?
5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 472.50 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 140837113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).