(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride

C26H31ClF2N4O4 — CID 90040532

IUPAC(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.Cl
InChIInChI=1S/C26H30F2N4O4.ClH/c1-15(29-2)24(33)30-21(16-10-12-36-13-11-16)26(35)32-14-17-6-3-4-7-18(17)23(32)25(34)31-22-19(27)8-5-9-20(22)28;/h3-9,15-16,21,23,29H,10-14H2,1-2H3,(H,30,33)(H,31,34);1H/t15?,21?,23-;/m0./s1
InChIKeyBKABCOMXBVOPRP-JWTDGEGPSA-N
MW537.01 g/mol
LogP2.93
Rot. Bonds7

About (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride

(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride (PubChem CID 90040532) has the molecular formula C26H31ClF2N4O4 and a molecular weight of 537.01 g/mol. Its IUPAC name is (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
PubChem CID90040532
Molecular FormulaC26H31ClF2N4O4
Molecular Weight537.01 g/mol
Exact Mass536.20
IUPAC Name(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.Cl
InChIInChI=1S/C26H30F2N4O4.ClH/c1-15(29-2)24(33)30-21(16-10-12-36-13-11-16)26(35)32-14-17-6-3-4-7-18(17)23(32)25(34)31-22-19(27)8-5-9-20(22)28;/h3-9,15-16,21,23,29H,10-14H2,1-2H3,(H,30,33)(H,31,34);1H/t15?,21?,23-;/m0./s1
InChIKeyBKABCOMXBVOPRP-JWTDGEGPSA-N
XLogP2.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.01
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride (CID 90040532) is (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.Cl.
What is the InChIKey of (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The InChIKey is BKABCOMXBVOPRP-JWTDGEGPSA-N. The full InChI is InChI=1S/C26H30F2N4O4.ClH/c1-15(29-2)24(33)30-21(16-10-12-36-13-11-16)26(35)32-14-17-6-3-4-7-18(17)23(32)25(34)31-22-19(27)8-5-9-20(22)28;/h3-9,15-16,21,23,29H,10-14H2,1-2H3,(H,30,33)(H,31,34);1H/t15?,21?,23-;/m0./s1.
What are the key properties of (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride has a molecular weight of 537.01 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride is sourced from PubChem (CID 90040532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).