(5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide

C18H33FN2O5 — CID 58668015

IUPAC(5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide
SMILESCC(C)C(NC(=O)C1CC[C@@H](CF)CCN1)C1OC(C)C(O)C(O)C1O
InChIInChI=1S/C18H33FN2O5/c1-9(2)13(17-16(24)15(23)14(22)10(3)26-17)21-18(25)12-5-4-11(8-19)6-7-20-12/h9-17,20,22-24H,4-8H2,1-3H3,(H,21,25)/t10?,11-,12?,13?,14?,15?,16?,17?/m1/s1
InChIKeyDKJBTXAUYMDFJC-AFCJDMFSSA-N
MW376.47 g/mol
LogP-0.28
Rot. Bonds5

About (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide

(5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide (PubChem CID 58668015) has the molecular formula C18H33FN2O5 and a molecular weight of 376.47 g/mol. Its IUPAC name is (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide
PubChem CID58668015
Molecular FormulaC18H33FN2O5
Molecular Weight376.47 g/mol
Exact Mass376.24
IUPAC Name(5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide
SMILESCC(C)C(NC(=O)C1CC[C@@H](CF)CCN1)C1OC(C)C(O)C(O)C1O
InChIInChI=1S/C18H33FN2O5/c1-9(2)13(17-16(24)15(23)14(22)10(3)26-17)21-18(25)12-5-4-11(8-19)6-7-20-12/h9-17,20,22-24H,4-8H2,1-3H3,(H,21,25)/t10?,11-,12?,13?,14?,15?,16?,17?/m1/s1
InChIKeyDKJBTXAUYMDFJC-AFCJDMFSSA-N
XLogP-0.28
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
The IUPAC name of (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide (CID 58668015) is (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide is CC(C)C(NC(=O)C1CC[C@@H](CF)CCN1)C1OC(C)C(O)C(O)C1O.
What is the InChIKey of (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
The InChIKey is DKJBTXAUYMDFJC-AFCJDMFSSA-N. The full InChI is InChI=1S/C18H33FN2O5/c1-9(2)13(17-16(24)15(23)14(22)10(3)26-17)21-18(25)12-5-4-11(8-19)6-7-20-12/h9-17,20,22-24H,4-8H2,1-3H3,(H,21,25)/t10?,11-,12?,13?,14?,15?,16?,17?/m1/s1.
What are the key properties of (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
(5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide has a molecular weight of 376.47 g/mol, XLogP of -0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 58668015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).