7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one

C23H28FN3O2 — CID 21069333

IUPAC7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one
SMILESCOc1cc2c(cc1CN(c1ccc(F)cc1)[C@H]1CCCNC1)N(C)C(=O)CC2
InChIInChI=1S/C23H28FN3O2/c1-26-21-12-17(22(29-2)13-16(21)5-10-23(26)28)15-27(20-4-3-11-25-14-20)19-8-6-18(24)7-9-19/h6-9,12-13,20,25H,3-5,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyIXYWVMKOYIMLSQ-FQEVSTJZSA-N
MW397.49 g/mol
LogP3.50
Rot. Bonds5

About 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one

7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 21069333) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID21069333
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one
SMILESCOc1cc2c(cc1CN(c1ccc(F)cc1)[C@H]1CCCNC1)N(C)C(=O)CC2
InChIInChI=1S/C23H28FN3O2/c1-26-21-12-17(22(29-2)13-16(21)5-10-23(26)28)15-27(20-4-3-11-25-14-20)19-8-6-18(24)7-9-19/h6-9,12-13,20,25H,3-5,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyIXYWVMKOYIMLSQ-FQEVSTJZSA-N
XLogP3.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one (CID 21069333) is 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one is COc1cc2c(cc1CN(c1ccc(F)cc1)[C@H]1CCCNC1)N(C)C(=O)CC2.
What is the InChIKey of 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is IXYWVMKOYIMLSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-26-21-12-17(22(29-2)13-16(21)5-10-23(26)28)15-27(20-4-3-11-25-14-20)19-8-6-18(24)7-9-19/h6-9,12-13,20,25H,3-5,10-11,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one?
7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 397.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluoro-N-[(3S)-piperidin-3-yl]anilino)methyl]-6-methoxy-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 21069333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).