4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one

C22H22FN3O2 — CID 167770409

IUPAC4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
SMILESCN(C)C1CCc2ccccc2N(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C22H22FN3O2/c1-25(2)16-9-7-14-5-3-4-6-20(14)26(13-16)22(28)18-12-21(27)24-19-11-15(23)8-10-17(18)19/h3-6,8,10-12,16H,7,9,13H2,1-2H3,(H,24,27)
InChIKeyUJERVCCARJIGTP-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.19
Rot. Bonds2

About 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one

4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one (PubChem CID 167770409) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
PubChem CID167770409
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
SMILESCN(C)C1CCc2ccccc2N(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C22H22FN3O2/c1-25(2)16-9-7-14-5-3-4-6-20(14)26(13-16)22(28)18-12-21(27)24-19-11-15(23)8-10-17(18)19/h3-6,8,10-12,16H,7,9,13H2,1-2H3,(H,24,27)
InChIKeyUJERVCCARJIGTP-UHFFFAOYSA-N
XLogP3.19
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one?
The IUPAC name of 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one (CID 167770409) is 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one is CN(C)C1CCc2ccccc2N(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1.
What is the InChIKey of 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one?
The InChIKey is UJERVCCARJIGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-25(2)16-9-7-14-5-3-4-6-20(14)26(13-16)22(28)18-12-21(27)24-19-11-15(23)8-10-17(18)19/h3-6,8,10-12,16H,7,9,13H2,1-2H3,(H,24,27).
What are the key properties of 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one?
4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 167770409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).