4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one

C16H26N6O2 — CID 56867867

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCn2cnnn2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H26N6O2/c1-12(2)14-10-20(15(23)6-8-21-11-17-18-19-21)7-5-16(24)22(14)9-13-3-4-13/h11-14H,3-10H2,1-2H3
InChIKeyHYEXMCTXLREHJO-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.56
Rot. Bonds6

About 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 56867867) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID56867867
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCn2cnnn2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H26N6O2/c1-12(2)14-10-20(15(23)6-8-21-11-17-18-19-21)7-5-16(24)22(14)9-13-3-4-13/h11-14H,3-10H2,1-2H3
InChIKeyHYEXMCTXLREHJO-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one (CID 56867867) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one is CC(C)C1CN(C(=O)CCn2cnnn2)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is HYEXMCTXLREHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-12(2)14-10-20(15(23)6-8-21-11-17-18-19-21)7-5-16(24)22(14)9-13-3-4-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 334.42 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56867867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).