(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide

C14H20N2O3 — CID 928677

IUPAC(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide
SMILESCNC(=O)[C@H]1NCCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H20N2O3/c1-15-14(17)13-10-8-12(19-3)11(18-2)7-9(10)5-4-6-16-13/h7-8,13,16H,4-6H2,1-3H3,(H,15,17)/t13-/m0/s1
InChIKeyJONACWULUYSNMD-ZDUSSCGKSA-N
MW264.32 g/mol
LogP1.03
Rot. Bonds3

About (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide

(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide (PubChem CID 928677) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide.

Molecular Properties

Compound Name(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide
PubChem CID928677
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide
SMILESCNC(=O)[C@H]1NCCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H20N2O3/c1-15-14(17)13-10-8-12(19-3)11(18-2)7-9(10)5-4-6-16-13/h7-8,13,16H,4-6H2,1-3H3,(H,15,17)/t13-/m0/s1
InChIKeyJONACWULUYSNMD-ZDUSSCGKSA-N
XLogP1.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-2-ium-1-carboxamide
CID 6955029
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014
N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
CID 102579811
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalene-1-carboxylate
CID 134834052

Frequently Asked Questions

What is the IUPAC name of (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide?
The IUPAC name of (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide (CID 928677) is (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide.
What is the SMILES notation for (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide?
The canonical SMILES for (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide is CNC(=O)[C@H]1NCCCc2cc(OC)c(OC)cc21.
What is the InChIKey of (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide?
The InChIKey is JONACWULUYSNMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15-14(17)13-10-8-12(19-3)11(18-2)7-9(10)5-4-6-16-13/h7-8,13,16H,4-6H2,1-3H3,(H,15,17)/t13-/m0/s1.
What are the key properties of (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide?
(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide has a molecular weight of 264.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 928677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).