4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide

C16H21ClFN3O2 — CID 124626621

IUPAC4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFN3O2/c1-11(13-4-5-15(18)14(17)10-13)19-16(23)21-7-3-6-20(8-9-21)12(2)22/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)/t11-/m1/s1
InChIKeyAFYYZNSQPRXQNC-LLVKDONJSA-N
MW341.81 g/mol
LogP2.80
Rot. Bonds2

About 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 124626621) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID124626621
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Name4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClFN3O2/c1-11(13-4-5-15(18)14(17)10-13)19-16(23)21-7-3-6-20(8-9-21)12(2)22/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)/t11-/m1/s1
InChIKeyAFYYZNSQPRXQNC-LLVKDONJSA-N
XLogP2.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
CID 124562986
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-[2-(ethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86838472
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 94659172
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 86802689
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
4-(3-chlorophenyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperazine-1-carboxamide
CID 25336780
1-[(3R,4S)-4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]ethanone
CID 97024489
N-[1-(3-fluorophenyl)ethyl]azepane-1-carboxamide
CID 115575913
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423
2-chloro-2-(3-chloro-4-fluorophenyl)-N-propan-2-ylacetamide
CID 81166501

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 124626621) is 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is AFYYZNSQPRXQNC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-11(13-4-5-15(18)14(17)10-13)19-16(23)21-7-3-6-20(8-9-21)12(2)22/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)/t11-/m1/s1.
What are the key properties of 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 341.81 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124626621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).