N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide

C16H20F2N4O2 — CID 97076609

IUPACN-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CCN(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)CCN1
InChIInChI=1S/C16H20F2N4O2/c17-12-2-1-3-13(18)15(12)22-7-4-11(10-22)20-16(24)21-8-5-14(23)19-6-9-21/h1-3,11H,4-10H2,(H,19,23)(H,20,24)/t11-/m1/s1
InChIKeyYEKQCTOPXIVLMV-LLVKDONJSA-N
MW338.36 g/mol
LogP1.08
Rot. Bonds2

About N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide

N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 97076609) has the molecular formula C16H20F2N4O2 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID97076609
Molecular FormulaC16H20F2N4O2
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC NameN-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CCN(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)CCN1
InChIInChI=1S/C16H20F2N4O2/c17-12-2-1-3-13(18)15(12)22-7-4-11(10-22)20-16(24)21-8-5-14(23)19-6-9-21/h1-3,11H,4-10H2,(H,19,23)(H,20,24)/t11-/m1/s1
InChIKeyYEKQCTOPXIVLMV-LLVKDONJSA-N
XLogP1.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide (CID 97076609) is N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide is O=C1CCN(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2)CCN1.
What is the InChIKey of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is YEKQCTOPXIVLMV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20F2N4O2/c17-12-2-1-3-13(18)15(12)22-7-4-11(10-22)20-16(24)21-8-5-14(23)19-6-9-21/h1-3,11H,4-10H2,(H,19,23)(H,20,24)/t11-/m1/s1.
What are the key properties of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97076609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).