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

C24H26N4O2 — CID 127028539

IUPAC1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H26N4O2/c29-23(12-5-7-18-17-25-21-10-3-1-8-19(18)21)27-13-6-14-28(16-15-27)24-20-9-2-4-11-22(20)30-26-24/h1-4,8-11,17,25H,5-7,12-16H2
InChIKeyCHIUMWGJJACOTM-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.37
Rot. Bonds5

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

1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 127028539) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID127028539
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H26N4O2/c29-23(12-5-7-18-17-25-21-10-3-1-8-19(18)21)27-13-6-14-28(16-15-27)24-20-9-2-4-11-22(20)30-26-24/h1-4,8-11,17,25H,5-7,12-16H2
InChIKeyCHIUMWGJJACOTM-UHFFFAOYSA-N
XLogP4.37
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.37
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]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 127028539) is 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCCN(c2noc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is CHIUMWGJJACOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(12-5-7-18-17-25-21-10-3-1-8-19(18)21)27-13-6-14-28(16-15-27)24-20-9-2-4-11-22(20)30-26-24/h1-4,8-11,17,25H,5-7,12-16H2.
What are the key properties of 1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[4-(1,2-benzoxazol-3-yl)-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 402.50 g/mol, XLogP of 4.37, 5 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]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 127028539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).