2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide

C21H31N3O2 — CID 125155552

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
SMILESCN1CCCN(CC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)CC1
InChIInChI=1S/C21H31N3O2/c1-23-11-6-12-24(14-13-23)16-20(25)22-18-15-21(9-4-5-10-21)26-19-8-3-2-7-17(18)19/h2-3,7-8,18H,4-6,9-16H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyHTDBBHUDLUNNPU-GOSISDBHSA-N
MW357.50 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide

2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide (PubChem CID 125155552) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
PubChem CID125155552
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
SMILESCN1CCCN(CC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)CC1
InChIInChI=1S/C21H31N3O2/c1-23-11-6-12-24(14-13-23)16-20(25)22-18-15-21(9-4-5-10-21)26-19-8-3-2-7-17(18)19/h2-3,7-8,18H,4-6,9-16H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyHTDBBHUDLUNNPU-GOSISDBHSA-N
XLogP2.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide (CID 125155552) is 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide is CN1CCCN(CC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide?
The InChIKey is HTDBBHUDLUNNPU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-23-11-6-12-24(14-13-23)16-20(25)22-18-15-21(9-4-5-10-21)26-19-8-3-2-7-17(18)19/h2-3,7-8,18H,4-6,9-16H2,1H3,(H,22,25)/t18-/m1/s1.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide?
2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide has a molecular weight of 357.50 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide is sourced from PubChem (CID 125155552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).