(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C24H27FN6O4 — CID 154991690

IUPAC(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OC[C@H](CN2CCOCC2)O3)n1
InChIInChI=1S/C24H27FN6O4/c1-15(2)31-14-26-29-23(31)19-4-3-5-22(27-19)28-24(32)17-10-21-20(11-18(17)25)34-13-16(35-21)12-30-6-8-33-9-7-30/h3-5,10-11,14-16H,6-9,12-13H2,1-2H3,(H,27,28,32)/t16-/m0/s1
InChIKeyABNGBPXTFSFBIZ-INIZCTEOSA-N
MW482.52 g/mol
LogP2.78
Rot. Bonds6

About (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 154991690) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID154991690
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OC[C@H](CN2CCOCC2)O3)n1
InChIInChI=1S/C24H27FN6O4/c1-15(2)31-14-26-29-23(31)19-4-3-5-22(27-19)28-24(32)17-10-21-20(11-18(17)25)34-13-16(35-21)12-30-6-8-33-9-7-30/h3-5,10-11,14-16H,6-9,12-13H2,1-2H3,(H,27,28,32)/t16-/m0/s1
InChIKeyABNGBPXTFSFBIZ-INIZCTEOSA-N
XLogP2.78
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 154991690) is (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OC[C@H](CN2CCOCC2)O3)n1.
What is the InChIKey of (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is ABNGBPXTFSFBIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-15(2)31-14-26-29-23(31)19-4-3-5-22(27-19)28-24(32)17-10-21-20(11-18(17)25)34-13-16(35-21)12-30-6-8-33-9-7-30/h3-5,10-11,14-16H,6-9,12-13H2,1-2H3,(H,27,28,32)/t16-/m0/s1.
What are the key properties of (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 154991690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).