1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one

C18H26N2O2 — CID 97233403

IUPAC1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](N[C@H]2CCCOc3c(C)cccc32)C1
InChIInChI=1S/C18H26N2O2/c1-3-17(21)20-10-9-14(12-20)19-16-8-5-11-22-18-13(2)6-4-7-15(16)18/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyXKHZBQUZNDSQJO-ZBFHGGJFSA-N
MW302.42 g/mol
LogP2.81
Rot. Bonds3

About 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 97233403) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID97233403
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](N[C@H]2CCCOc3c(C)cccc32)C1
InChIInChI=1S/C18H26N2O2/c1-3-17(21)20-10-9-14(12-20)19-16-8-5-11-22-18-13(2)6-4-7-15(16)18/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyXKHZBQUZNDSQJO-ZBFHGGJFSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[[(5R)-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 97233397
1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine
CID 43775843
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
CID 93282055
N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43778673
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103907165
2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
CID 103904602
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 103922465
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 97233403) is 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](N[C@H]2CCCOc3c(C)cccc32)C1.
What is the InChIKey of 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XKHZBQUZNDSQJO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-17(21)20-10-9-14(12-20)19-16-8-5-11-22-18-13(2)6-4-7-15(16)18/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97233403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).