1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

C21H37N7O2 — CID 25379471

IUPAC1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2
InChIKeyMBENYVBLJWSMBJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP1.15
Rot. Bonds7

About 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 25379471) has the molecular formula C21H37N7O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID25379471
Molecular FormulaC21H37N7O2
Molecular Weight419.57 g/mol
Exact Mass419.30
IUPAC Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2
InChIKeyMBENYVBLJWSMBJ-UHFFFAOYSA-N
XLogP1.15
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 25379471) is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is MBENYVBLJWSMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2.
What are the key properties of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 419.57 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 25379471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).