(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide

C20H21FN2O3 — CID 51857953

IUPAC(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
SMILESC[C@H]1c2cc3c(cc2CCN1C(=O)Nc1ccc(F)cc1)OCCCO3
InChIInChI=1S/C20H21FN2O3/c1-13-17-12-19-18(25-9-2-10-26-19)11-14(17)7-8-23(13)20(24)22-16-5-3-15(21)4-6-16/h3-6,11-13H,2,7-10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyDPRPKJYBGQAREV-ZDUSSCGKSA-N
MW356.40 g/mol
LogP4.14
Rot. Bonds1

About (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide

(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide (PubChem CID 51857953) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
PubChem CID51857953
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
SMILESC[C@H]1c2cc3c(cc2CCN1C(=O)Nc1ccc(F)cc1)OCCCO3
InChIInChI=1S/C20H21FN2O3/c1-13-17-12-19-18(25-9-2-10-26-19)11-14(17)7-8-23(13)20(24)22-16-5-3-15(21)4-6-16/h3-6,11-13H,2,7-10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyDPRPKJYBGQAREV-ZDUSSCGKSA-N
XLogP4.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 75467711
2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110727497
(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide
CID 118706385
(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97445913
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
CID 110727478
2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 40944828
7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166280780
N-(4-fluorophenyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide
CID 66061213
(2S)-N-(4-fluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 94035214
6-(4-fluorophenyl)sulfonyl-5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110727558
(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679680

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide?
The IUPAC name of (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide (CID 51857953) is (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide.
What is the SMILES notation for (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide?
The canonical SMILES for (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide is C[C@H]1c2cc3c(cc2CCN1C(=O)Nc1ccc(F)cc1)OCCCO3.
What is the InChIKey of (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide?
The InChIKey is DPRPKJYBGQAREV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13-17-12-19-18(25-9-2-10-26-19)11-14(17)7-8-23(13)20(24)22-16-5-3-15(21)4-6-16/h3-6,11-13H,2,7-10H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide?
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 51857953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).