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

C18H33FN2O5 — CID 58667981

IUPAC(5S)-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?/m0/s1
InChIKeyDKJBTXAUYMDFJC-DWQFTHACSA-N
MW376.47 g/mol
LogP-0.28
Rot. Bonds5

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

(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide (PubChem CID 58667981) has the molecular formula C18H33FN2O5 and a molecular weight of 376.47 g/mol. Its IUPAC name is (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide
PubChem CID58667981
Molecular FormulaC18H33FN2O5
Molecular Weight376.47 g/mol
Exact Mass376.24
IUPAC Name(5S)-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?/m0/s1
InChIKeyDKJBTXAUYMDFJC-DWQFTHACSA-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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Related Compounds

CID 3081035
CID 3081035
CID 10476359
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CID 10003382
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CID 10070038
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CID 10320845
CID 10454941
CID 10454941
CID 10456650
CID 10456650
CID 10479760
CID 10479760
CID 11166121
CID 11166121
CID 11294272
CID 11294272
CID 11441190
CID 11441190
CID 11475323
CID 11475323

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
The IUPAC name of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide (CID 58667981) is (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for (5S)-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 (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
The InChIKey is DKJBTXAUYMDFJC-DWQFTHACSA-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?/m0/s1.
What are the key properties of (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide?
(5S)-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 (5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 58667981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).