N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C28H29FN2O5 — CID 25457808

IUPACN-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C28H29FN2O5/c1-28(2,3)30-26(32)25(18-9-12-20(29)13-10-18)31(21-7-5-6-8-22(21)34-4)27(33)19-11-14-23-24(17-19)36-16-15-35-23/h5-14,17,25H,15-16H2,1-4H3,(H,30,32)/t25-/m0/s1
InChIKeyKPRJBTHCGXDGSX-VWLOTQADSA-N
MW492.55 g/mol
LogP4.91
Rot. Bonds6

About N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 25457808) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID25457808
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC NameN-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C28H29FN2O5/c1-28(2,3)30-26(32)25(18-9-12-20(29)13-10-18)31(21-7-5-6-8-22(21)34-4)27(33)19-11-14-23-24(17-19)36-16-15-35-23/h5-14,17,25H,15-16H2,1-4H3,(H,30,32)/t25-/m0/s1
InChIKeyKPRJBTHCGXDGSX-VWLOTQADSA-N
XLogP4.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 25457808) is N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccccc1N(C(=O)c1ccc2c(c1)OCCO2)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KPRJBTHCGXDGSX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-28(2,3)30-26(32)25(18-9-12-20(29)13-10-18)31(21-7-5-6-8-22(21)34-4)27(33)19-11-14-23-24(17-19)36-16-15-35-23/h5-14,17,25H,15-16H2,1-4H3,(H,30,32)/t25-/m0/s1.
What are the key properties of N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 25457808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).