(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one

C17H24N2O3 — CID 97045781

IUPAC(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one
SMILESCOc1cc2c(cc1CN[C@@H]1CCCCNC1=O)O[C@@H](C)C2
InChIInChI=1S/C17H24N2O3/c1-11-7-12-8-15(21-2)13(9-16(12)22-11)10-19-14-5-3-4-6-18-17(14)20/h8-9,11,14,19H,3-7,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1
InChIKeyDPIPYWPGHOPPGS-SMDDNHRTSA-N
MW304.39 g/mol
LogP1.78
Rot. Bonds4

About (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one

(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one (PubChem CID 97045781) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one
PubChem CID97045781
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one
SMILESCOc1cc2c(cc1CN[C@@H]1CCCCNC1=O)O[C@@H](C)C2
InChIInChI=1S/C17H24N2O3/c1-11-7-12-8-15(21-2)13(9-16(12)22-11)10-19-14-5-3-4-6-18-17(14)20/h8-9,11,14,19H,3-7,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1
InChIKeyDPIPYWPGHOPPGS-SMDDNHRTSA-N
XLogP1.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentanamine
CID 78910434
trans-(1R,2R)-N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 124859758
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]oxetan-3-amine
CID 115349694
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
2-cyclopentyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 115280469
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one
CID 43782021
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 47008214
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(oxan-2-yl)methanamine
CID 78974962
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701403
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
CID 47045790

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one?
The IUPAC name of (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one (CID 97045781) is (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one.
What is the SMILES notation for (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one?
The canonical SMILES for (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one is COc1cc2c(cc1CN[C@@H]1CCCCNC1=O)O[C@@H](C)C2.
What is the InChIKey of (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one?
The InChIKey is DPIPYWPGHOPPGS-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11-7-12-8-15(21-2)13(9-16(12)22-11)10-19-14-5-3-4-6-18-17(14)20/h8-9,11,14,19H,3-7,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1.
What are the key properties of (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one?
(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one has a molecular weight of 304.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one is sourced from PubChem (CID 97045781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).