N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide

C14H24F2N4O2 — CID 164640727

IUPACN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESCCN1CCCN(C(=O)N[C@H]2CCN(CC(F)F)C2)CC1=O
InChIInChI=1S/C14H24F2N4O2/c1-2-19-5-3-6-20(10-13(19)21)14(22)17-11-4-7-18(8-11)9-12(15)16/h11-12H,2-10H2,1H3,(H,17,22)/t11-/m0/s1
InChIKeyXRNLDCPTORBADN-NSHDSACASA-N
MW318.37 g/mol
LogP0.59
Rot. Bonds4

About N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide

N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 164640727) has the molecular formula C14H24F2N4O2 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID164640727
Molecular FormulaC14H24F2N4O2
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC NameN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESCCN1CCCN(C(=O)N[C@H]2CCN(CC(F)F)C2)CC1=O
InChIInChI=1S/C14H24F2N4O2/c1-2-19-5-3-6-20(10-13(19)21)14(22)17-11-4-7-18(8-11)9-12(15)16/h11-12H,2-10H2,1H3,(H,17,22)/t11-/m0/s1
InChIKeyXRNLDCPTORBADN-NSHDSACASA-N
XLogP0.59
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide (CID 164640727) is N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide is CCN1CCCN(C(=O)N[C@H]2CCN(CC(F)F)C2)CC1=O.
What is the InChIKey of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is XRNLDCPTORBADN-NSHDSACASA-N. The full InChI is InChI=1S/C14H24F2N4O2/c1-2-19-5-3-6-20(10-13(19)21)14(22)17-11-4-7-18(8-11)9-12(15)16/h11-12H,2-10H2,1H3,(H,17,22)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide?
N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-ethyl-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 164640727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).