benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate

C21H23FN2O3 — CID 110809156

IUPACbenzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(C(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)ccc1F
InChIInChI=1S/C21H23FN2O3/c1-16-14-18(8-9-19(16)22)20(25)23-10-5-11-24(13-12-23)21(26)27-15-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyBUWCCYVHLHQPCI-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.62
Rot. Bonds3

About benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate

benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110809156) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110809156
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(C(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)ccc1F
InChIInChI=1S/C21H23FN2O3/c1-16-14-18(8-9-19(16)22)20(25)23-10-5-11-24(13-12-23)21(26)27-15-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyBUWCCYVHLHQPCI-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate (CID 110809156) is benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate is Cc1cc(C(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)ccc1F.
What is the InChIKey of benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is BUWCCYVHLHQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-16-14-18(8-9-19(16)22)20(25)23-10-5-11-24(13-12-23)21(26)27-15-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate?
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).