benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate

C19H17FN2O2S — CID 159351447

IUPACbenzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2C=CCSC=C2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C19H17FN2O2S/c20-17-13-16(7-8-18(17)22-9-4-11-25-12-10-22)21-19(23)24-14-15-5-2-1-3-6-15/h1-10,12-13H,11,14H2,(H,21,23)
InChIKeyLHJMKRIPVNGDML-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.11
Rot. Bonds4

About benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate

benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate (PubChem CID 159351447) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
PubChem CID159351447
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Namebenzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2C=CCSC=C2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C19H17FN2O2S/c20-17-13-16(7-8-18(17)22-9-4-11-25-12-10-22)21-19(23)24-14-15-5-2-1-3-6-15/h1-10,12-13H,11,14H2,(H,21,23)
InChIKeyLHJMKRIPVNGDML-UHFFFAOYSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate (CID 159351447) is benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate is O=C(Nc1ccc(N2C=CCSC=C2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate?
The InChIKey is LHJMKRIPVNGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c20-17-13-16(7-8-18(17)22-9-4-11-25-12-10-22)21-19(23)24-14-15-5-2-1-3-6-15/h1-10,12-13H,11,14H2,(H,21,23).
What are the key properties of benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate?
benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate is sourced from PubChem (CID 159351447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).