(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide

C23H24FN3O5S — CID 167103556

IUPAC(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)-c1cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc1OC2
InChIInChI=1S/C23H24FN3O5S/c1-33(29,30)17-4-3-14-13-32-21-8-15(20(24)10-19(21)18(14)9-17)7-16(11-25)27-23(28)22-12-26-5-2-6-31-22/h3-4,8-10,16,22,26H,2,5-7,12-13H2,1H3,(H,27,28)/t16?,22-/m0/s1
InChIKeyWYWAWKOVSCSNMG-XLDIYJRPSA-N
MW473.53 g/mol
LogP1.72
Rot. Bonds5

About (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 167103556) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID167103556
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)-c1cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc1OC2
InChIInChI=1S/C23H24FN3O5S/c1-33(29,30)17-4-3-14-13-32-21-8-15(20(24)10-19(21)18(14)9-17)7-16(11-25)27-23(28)22-12-26-5-2-6-31-22/h3-4,8-10,16,22,26H,2,5-7,12-13H2,1H3,(H,27,28)/t16?,22-/m0/s1
InChIKeyWYWAWKOVSCSNMG-XLDIYJRPSA-N
XLogP1.72
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide (CID 167103556) is (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide is CS(=O)(=O)c1ccc2c(c1)-c1cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc1OC2.
What is the InChIKey of (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is WYWAWKOVSCSNMG-XLDIYJRPSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-33(29,30)17-4-3-14-13-32-21-8-15(20(24)10-19(21)18(14)9-17)7-16(11-25)27-23(28)22-12-26-5-2-6-31-22/h3-4,8-10,16,22,26H,2,5-7,12-13H2,1H3,(H,27,28)/t16?,22-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-(2-fluoro-9-methylsulfonyl-6H-benzo[c]chromen-3-yl)ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 167103556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).