1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C18H25F3N2O2 — CID 108543743

IUPAC1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c19-18(20,21)16(25)23-3-1-2-22(4-5-23)15(24)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
InChIKeyNSAVRRIWZYZXMD-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.83
Rot. Bonds1

About 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 108543743) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID108543743
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c19-18(20,21)16(25)23-3-1-2-22(4-5-23)15(24)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
InChIKeyNSAVRRIWZYZXMD-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 108543743) is 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is NSAVRRIWZYZXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c19-18(20,21)16(25)23-3-1-2-22(4-5-23)15(24)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2.
What are the key properties of 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 358.40 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 108543743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).