N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide

C18H23FN4O2 — CID 91651326

IUPACN-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O2/c1-3-9-20-17(24)14-22-10-4-11-23(13-12-22)18(25)21(2)16-7-5-15(19)6-8-16/h1,5-8H,4,9-14H2,2H3,(H,20,24)
InChIKeyHAYWMWLTYSUEKE-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.14
Rot. Bonds4

About N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide

N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 91651326) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID91651326
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC NameN-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O2/c1-3-9-20-17(24)14-22-10-4-11-23(13-12-22)18(25)21(2)16-7-5-15(19)6-8-16/h1,5-8H,4,9-14H2,2H3,(H,20,24)
InChIKeyHAYWMWLTYSUEKE-UHFFFAOYSA-N
XLogP1.14
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-1-carboxamide
CID 37205891
2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
CID 8688477
N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 71876325
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-prop-2-ynylacetamide
CID 51339447
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
CID 30673207
N,N-diethyl-4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 37192477
N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide
CID 96534401
2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 72691737
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
N-methyl-N-phenylpiperidine-1-carboxamide
CID 54133936

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide (CID 91651326) is N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide is C#CCNC(=O)CN1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HAYWMWLTYSUEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-3-9-20-17(24)14-22-10-4-11-23(13-12-22)18(25)21(2)16-7-5-15(19)6-8-16/h1,5-8H,4,9-14H2,2H3,(H,20,24).
What are the key properties of N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide?
N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91651326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).