ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate

C18H27FN2O2 — CID 56861762

IUPACethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C18H27FN2O2/c1-4-23-18(22)21-11-5-10-20(17(13-21)14(2)3)12-15-6-8-16(19)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyIWJSJRWFKKANCD-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.51
Rot. Bonds4

About ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate

ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate (PubChem CID 56861762) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate
PubChem CID56861762
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nameethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C18H27FN2O2/c1-4-23-18(22)21-11-5-10-20(17(13-21)14(2)3)12-15-6-8-16(19)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyIWJSJRWFKKANCD-UHFFFAOYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Encyprate
CID 17298
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
Cambridge id 5432181
CID 783754
Cambridge id 5422314
CID 782541
Ethyl 4-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783641
3-[2-[4-[(2-Methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 53583008
3-[2-[4-[(2-Fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 53588729
N,N-diethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide
CID 56873984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate (CID 56861762) is ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate?
The InChIKey is IWJSJRWFKKANCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-4-23-18(22)21-11-5-10-20(17(13-21)14(2)3)12-15-6-8-16(19)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate?
ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 56861762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).