1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone

C22H22N4O2 — CID 127028537

IUPAC1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-21(14-16-15-23-19-8-3-1-6-17(16)19)25-10-5-11-26(13-12-25)22-18-7-2-4-9-20(18)28-24-22/h1-4,6-9,15,23H,5,10-14H2
InChIKeyFTVZVRFLHFICQH-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.59
Rot. Bonds3

About 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 127028537) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID127028537
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-21(14-16-15-23-19-8-3-1-6-17(16)19)25-10-5-11-26(13-12-25)22-18-7-2-4-9-20(18)28-24-22/h1-4,6-9,15,23H,5,10-14H2
InChIKeyFTVZVRFLHFICQH-UHFFFAOYSA-N
XLogP3.59
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone (CID 127028537) is 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is FTVZVRFLHFICQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21(14-16-15-23-19-8-3-1-6-17(16)19)25-10-5-11-26(13-12-25)22-18-7-2-4-9-20(18)28-24-22/h1-4,6-9,15,23H,5,10-14H2.
What are the key properties of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 374.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 127028537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).