1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone

C22H31N3O3 — CID 167831771

IUPAC1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone
SMILESO=C(CC1CCCc2c1[nH]c1ccccc21)N1CCCN(CC(O)CO)CC1
InChIInChI=1S/C22H31N3O3/c26-15-17(27)14-24-9-4-10-25(12-11-24)21(28)13-16-5-3-7-19-18-6-1-2-8-20(18)23-22(16)19/h1-2,6,8,16-17,23,26-27H,3-5,7,9-15H2
InChIKeyMOLTZIWSZBERMH-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.87
Rot. Bonds5

About 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone

1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone (PubChem CID 167831771) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone
PubChem CID167831771
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone
SMILESO=C(CC1CCCc2c1[nH]c1ccccc21)N1CCCN(CC(O)CO)CC1
InChIInChI=1S/C22H31N3O3/c26-15-17(27)14-24-9-4-10-25(12-11-24)21(28)13-16-5-3-7-19-18-6-1-2-8-20(18)23-22(16)19/h1-2,6,8,16-17,23,26-27H,3-5,7,9-15H2
InChIKeyMOLTZIWSZBERMH-UHFFFAOYSA-N
XLogP1.87
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone (CID 167831771) is 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone is O=C(CC1CCCc2c1[nH]c1ccccc21)N1CCCN(CC(O)CO)CC1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone?
The InChIKey is MOLTZIWSZBERMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-15-17(27)14-24-9-4-10-25(12-11-24)21(28)13-16-5-3-7-19-18-6-1-2-8-20(18)23-22(16)19/h1-2,6,8,16-17,23,26-27H,3-5,7,9-15H2.
What are the key properties of 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone?
1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone has a molecular weight of 385.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropyl)-1,4-diazepan-1-yl]-2-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethanone is sourced from PubChem (CID 167831771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).